acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine

C27H32N4O3 — CID 143944559

IUPACacetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine
SMILESC#C.CN(O)/C(N)=N/C1C[C@H](C2CCOC(C)(C)C2)Oc2ccc(-c3cccc(C#N)c3)cc21
InChIInChI=1S/C25H30N4O3.C2H2/c1-25(2)14-19(9-10-31-25)23-13-21(28-24(27)29(3)30)20-12-18(7-8-22(20)32-23)17-6-4-5-16(11-17)15-26;1-2/h4-8,11-12,19,21,23,30H,9-10,13-14H2,1-3H3,(H2,27,28);1-2H/t19?,21?,23-;/m1./s1
InChIKeyJRAOMKNCEUBTTJ-PBDPLAMYSA-N
MW460.58 g/mol
LogP4.51
Rot. Bonds3

About acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine

acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine (PubChem CID 143944559) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine.

Molecular Properties

Compound Nameacetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine
PubChem CID143944559
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Nameacetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine
SMILESC#C.CN(O)/C(N)=N/C1C[C@H](C2CCOC(C)(C)C2)Oc2ccc(-c3cccc(C#N)c3)cc21
InChIInChI=1S/C25H30N4O3.C2H2/c1-25(2)14-19(9-10-31-25)23-13-21(28-24(27)29(3)30)20-12-18(7-8-22(20)32-23)17-6-4-5-16(11-17)15-26;1-2/h4-8,11-12,19,21,23,30H,9-10,13-14H2,1-3H3,(H2,27,28);1-2H/t19?,21?,23-;/m1./s1
InChIKeyJRAOMKNCEUBTTJ-PBDPLAMYSA-N
XLogP4.51
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424713
5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile
CID 58423918
3-[4-oxo-2-(2,2,6,6-tetramethyloxan-4-yl)-2,3-dihydrochromen-6-yl]benzonitrile
CID 67174400
3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile
CID 58424038
3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile
CID 58423915
[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide
CID 58424703
2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine
CID 123649753
3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile
CID 58424742
3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424834
2'-amino-6-bromo-2-(2,2-dimethyloxan-4-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile;(5-cyano-2-methylphenyl)boronic acid
CID 160852241
3-[[(2-hydroxycyclopentyl)-methylamino]methyl]benzonitrile
CID 62967745
[6-(3-cyanophenyl)-2,2-dimethyl-3H-chromen-4-ylidene]cyanamide
CID 143944584

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine?
The IUPAC name of acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine (CID 143944559) is acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine.
What is the SMILES notation for acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine?
The canonical SMILES for acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine is C#C.CN(O)/C(N)=N/C1C[C@H](C2CCOC(C)(C)C2)Oc2ccc(-c3cccc(C#N)c3)cc21.
What is the InChIKey of acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine?
The InChIKey is JRAOMKNCEUBTTJ-PBDPLAMYSA-N. The full InChI is InChI=1S/C25H30N4O3.C2H2/c1-25(2)14-19(9-10-31-25)23-13-21(28-24(27)29(3)30)20-12-18(7-8-22(20)32-23)17-6-4-5-16(11-17)15-26;1-2/h4-8,11-12,19,21,23,30H,9-10,13-14H2,1-3H3,(H2,27,28);1-2H/t19?,21?,23-;/m1./s1.
What are the key properties of acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine?
acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine has a molecular weight of 460.58 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[(2R)-6-(3-cyanophenyl)-2-(2,2-dimethyloxan-4-yl)-3,4-dihydro-2H-chromen-4-yl]-1-hydroxy-1-methylguanidine is sourced from PubChem (CID 143944559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).