1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C19H36IN5 — CID 109482815

IUPAC1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C19H35N5.HI/c1-14(11-12-17-9-7-6-8-10-17)22-19(20-4)21-13-18-15(2)23-24(5)16(18)3;/h14,17H,6-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyBYVNEWINUNSSGU-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.07
Rot. Bonds6

About 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109482815) has the molecular formula C19H36IN5 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109482815
Molecular FormulaC19H36IN5
Molecular Weight461.44 g/mol
Exact Mass461.20
IUPAC Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C19H35N5.HI/c1-14(11-12-17-9-7-6-8-10-17)22-19(20-4)21-13-18-15(2)23-24(5)16(18)3;/h14,17H,6-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyBYVNEWINUNSSGU-UHFFFAOYSA-N
XLogP4.07
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782446
1-(4-cyclohexylbutan-2-yl)-2,3-dimethylguanidine;hydroiodide
CID 109482303
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952264
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109482868
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109482285
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951980
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119153048
2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119159066
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786829
1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110945595
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952872
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 109482815) is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1c(C)nn(C)c1C)NC(C)CCC1CCCCC1.I.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BYVNEWINUNSSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5.HI/c1-14(11-12-17-9-7-6-8-10-17)22-19(20-4)21-13-18-15(2)23-24(5)16(18)3;/h14,17H,6-13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 461.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109482815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).