1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene

C13H18N4O — CID 142011673

IUPAC1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene
SMILESC=C.N#CN/C(N)=N/[C@H](CO)Cc1ccccc1
InChIInChI=1S/C11H14N4O.C2H4/c12-8-14-11(13)15-10(7-16)6-9-4-2-1-3-5-9;1-2/h1-5,10,16H,6-7H2,(H3,13,14,15);1-2H2/t10-;/m0./s1
InChIKeyVQPBOSGPZLSLQT-PPHPATTJSA-N
MW246.31 g/mol
LogP0.78
Rot. Bonds4

About 1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene

1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene (PubChem CID 142011673) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene.

Molecular Properties

Compound Name1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene
PubChem CID142011673
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene
SMILESC=C.N#CN/C(N)=N/[C@H](CO)Cc1ccccc1
InChIInChI=1S/C11H14N4O.C2H4/c12-8-14-11(13)15-10(7-16)6-9-4-2-1-3-5-9;1-2/h1-5,10,16H,6-7H2,(H3,13,14,15);1-2H2/t10-;/m0./s1
InChIKeyVQPBOSGPZLSLQT-PPHPATTJSA-N
XLogP0.78
TPSA94.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium;(2S)-2-[1-(cyanoamino)ethylideneamino]-3-phenylpropanoate;methanol
CID 110191354
1-cyano-2-(2,2-diphenylethyl)guanidine
CID 142011471
N-cyano-2-methyl-3-phenylpropanamide
CID 14174699
2-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]guanidine
CID 59852134
1-cyano-2-(4-phenylmethoxyphenyl)guanidine
CID 142011249
1-(diaminomethylidene)-2-(1-phenylbutan-2-yl)guanidine
CID 24835754
[N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea
CID 173348473
(2R)-2-[[1-(cyanoamino)-2-(4-methylphenyl)ethylidene]amino]-3-phenylpropanoic acid
CID 110191304
(3R)-3-benzyl-4-hydroxybutanenitrile
CID 11126787
CID 118384306
CID 118384306
methyl 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]propanoate
CID 63261414
2-cyano-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 55168822

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene?
The IUPAC name of 1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene (CID 142011673) is 1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene.
What is the SMILES notation for 1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene?
The canonical SMILES for 1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene is C=C.N#CN/C(N)=N/[C@H](CO)Cc1ccccc1.
What is the InChIKey of 1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene?
The InChIKey is VQPBOSGPZLSLQT-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14N4O.C2H4/c12-8-14-11(13)15-10(7-16)6-9-4-2-1-3-5-9;1-2/h1-5,10,16H,6-7H2,(H3,13,14,15);1-2H2/t10-;/m0./s1.
What are the key properties of 1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene?
1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene has a molecular weight of 246.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]guanidine;ethene is sourced from PubChem (CID 142011673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).