1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole

C100H120N12O5S — CID 160952583

IUPAC1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole
SMILESCC(C)/C=C/c1ccncc1.CC(C)c1cc(-n2ccnc2)cs1.CC(C)c1ccc(-n2ccc(=O)cc2)cc1.CC(C)c1ccc(-n2ccnc2)cc1.CC(C)c1ccc(/N=C(\N(C)C)N(C)C#N)cc1.COc1ccc(-c2nc3ccc(C(C)C)cc3n2C)cc1.COc1ccc(C(=O)C2CCCc3cc(C(C)C)ccc32)cc1OC
InChIInChI=1S/C22H26O3.C18H20N2O.C14H20N4.C14H15NO.C12H14N2.C10H12N2S.C10H13N/c1-14(2)15-8-10-18-16(12-15)6-5-7-19(18)22(23)17-9-11-20(24-3)21(13-17)25-4;1-12(2)14-7-10-16-17(11-14)20(3)18(19-16)13-5-8-15(21-4)9-6-13;1-11(2)12-6-8-13(9-7-12)16-14(17(3)4)18(5)10-15;1-11(2)12-3-5-13(6-4-12)15-9-7-14(16)8-10-15;1-10(2)11-3-5-12(6-4-11)14-8-7-13-9-14;1-8(2)10-5-9(6-13-10)12-4-3-11-7-12;1-9(2)3-4-10-5-7-11-8-6-10/h8-14,19H,5-7H2,1-4H3;5-12H,1-4H3;6-9,11H,1-5H3;3-11H,1-2H3;3-10H,1-2H3;3-8H,1-2H3;3-9H,1-2H3/b;;16-14+;;;;4-3+
InChIKeySVYNZHFJFLVSBR-UBHPLXPBSA-N
MW1602.21 g/mol
LogP24.04
Rot. Bonds18

About 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole

1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole (PubChem CID 160952583) has the molecular formula C100H120N12O5S and a molecular weight of 1602.21 g/mol. Its IUPAC name is 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole.

Molecular Properties

Compound Name1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole
PubChem CID160952583
Molecular FormulaC100H120N12O5S
Molecular Weight1602.21 g/mol
Exact Mass1600.92
IUPAC Name1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole
SMILESCC(C)/C=C/c1ccncc1.CC(C)c1cc(-n2ccnc2)cs1.CC(C)c1ccc(-n2ccc(=O)cc2)cc1.CC(C)c1ccc(-n2ccnc2)cc1.CC(C)c1ccc(/N=C(\N(C)C)N(C)C#N)cc1.COc1ccc(-c2nc3ccc(C(C)C)cc3n2C)cc1.COc1ccc(C(=O)C2CCCc3cc(C(C)C)ccc32)cc1OC
InChIInChI=1S/C22H26O3.C18H20N2O.C14H20N4.C14H15NO.C12H14N2.C10H12N2S.C10H13N/c1-14(2)15-8-10-18-16(12-15)6-5-7-19(18)22(23)17-9-11-20(24-3)21(13-17)25-4;1-12(2)14-7-10-16-17(11-14)20(3)18(19-16)13-5-8-15(21-4)9-6-13;1-11(2)12-6-8-13(9-7-12)16-14(17(3)4)18(5)10-15;1-11(2)12-3-5-13(6-4-12)15-9-7-14(16)8-10-15;1-10(2)11-3-5-12(6-4-11)14-8-7-13-9-14;1-8(2)10-5-9(6-13-10)12-4-3-11-7-12;1-9(2)3-4-10-5-7-11-8-6-10/h8-14,19H,5-7H2,1-4H3;5-12H,1-4H3;6-9,11H,1-5H3;3-11H,1-2H3;3-10H,1-2H3;3-8H,1-2H3;3-9H,1-2H3/b;;16-14+;;;;4-3+
InChIKeySVYNZHFJFLVSBR-UBHPLXPBSA-N
XLogP24.04
TPSA175.74 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.21
LogP ≤ 524.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole
CID 157329645
1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone;methane;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole
CID 157730837
10-(3-Carbazol-9-ylphenyl)-18-dibenzofuran-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-(3-dibenzofuran-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-(3-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene
CID 158502973
2-(1,3-Dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium
CID 158734459
6-tert-butyl-1-benzofuran;6-tert-butyl-1-benzothiophene;bis(6-tert-butyl-3H-indole);6-tert-butyl-2-methyl-1-benzofuran;6-tert-butyl-2-methyl-1-benzothiophene;6-tert-butyl-2-methyl-3H-indole;2-tert-butylnaphthalene;6-tert-butylquinoline;2,6-dimethyl-3H-indole;1-ethyl-5-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;6-propan-2-yl-3H-indole
CID 158777762
CID 161206222
CID 161206222
14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene
CID 163794808
1-[2-(3,4-dimethoxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;2-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]benzonitrile;1-[6-fluoro-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-morpholin-4-ylphenyl)benzimidazol-5-yl]propan-1-one
CID 167544533
CID 177303212
CID 177303212
CID 177303216
CID 177303216

Frequently Asked Questions

What is the IUPAC name of 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole?
The IUPAC name of 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole (CID 160952583) is 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole.
What is the SMILES notation for 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole?
The canonical SMILES for 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole is CC(C)/C=C/c1ccncc1.CC(C)c1cc(-n2ccnc2)cs1.CC(C)c1ccc(-n2ccc(=O)cc2)cc1.CC(C)c1ccc(-n2ccnc2)cc1.CC(C)c1ccc(/N=C(\N(C)C)N(C)C#N)cc1.COc1ccc(-c2nc3ccc(C(C)C)cc3n2C)cc1.COc1ccc(C(=O)C2CCCc3cc(C(C)C)ccc32)cc1OC.
What is the InChIKey of 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole?
The InChIKey is SVYNZHFJFLVSBR-UBHPLXPBSA-N. The full InChI is InChI=1S/C22H26O3.C18H20N2O.C14H20N4.C14H15NO.C12H14N2.C10H12N2S.C10H13N/c1-14(2)15-8-10-18-16(12-15)6-5-7-19(18)22(23)17-9-11-20(24-3)21(13-17)25-4;1-12(2)14-7-10-16-17(11-14)20(3)18(19-16)13-5-8-15(21-4)9-6-13;1-11(2)12-6-8-13(9-7-12)16-14(17(3)4)18(5)10-15;1-11(2)12-3-5-13(6-4-12)15-9-7-14(16)8-10-15;1-10(2)11-3-5-12(6-4-11)14-8-7-13-9-14;1-8(2)10-5-9(6-13-10)12-4-3-11-7-12;1-9(2)3-4-10-5-7-11-8-6-10/h8-14,19H,5-7H2,1-4H3;5-12H,1-4H3;6-9,11H,1-5H3;3-11H,1-2H3;3-10H,1-2H3;3-8H,1-2H3;3-9H,1-2H3/b;;16-14+;;;;4-3+.
What are the key properties of 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole?
1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole has a molecular weight of 1602.21 g/mol, XLogP of 24.04, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1,3,3-trimethyl-2-(4-propan-2-ylphenyl)guanidine;(3,4-dimethoxyphenyl)-(6-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)methanone;2-(4-methoxyphenyl)-1-methyl-6-propan-2-ylbenzimidazole;4-[(E)-3-methylbut-1-enyl]pyridine;1-(4-propan-2-ylphenyl)imidazole;1-(4-propan-2-ylphenyl)pyridin-4-one;1-(5-propan-2-ylthiophen-3-yl)imidazole is sourced from PubChem (CID 160952583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).