1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea

C18H19N3O2 — CID 99825876

IUPAC1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
SMILESCc1c(C#N)cccc1NC(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C18H19N3O2/c1-13-15(11-19)8-5-9-17(13)21-18(23)20-16(12-22)10-14-6-3-2-4-7-14/h2-9,16,22H,10,12H2,1H3,(H2,20,21,23)/t16-/m0/s1
InChIKeyKODVMKRMUZSPHV-INIZCTEOSA-N
MW309.37 g/mol
LogP2.59
Rot. Bonds5

About 1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea

1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea (PubChem CID 99825876) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
PubChem CID99825876
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
SMILESCc1c(C#N)cccc1NC(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C18H19N3O2/c1-13-15(11-19)8-5-9-17(13)21-18(23)20-16(12-22)10-14-6-3-2-4-7-14/h2-9,16,22H,10,12H2,1H3,(H2,20,21,23)/t16-/m0/s1
InChIKeyKODVMKRMUZSPHV-INIZCTEOSA-N
XLogP2.59
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 95980553
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
1-(2,6-dimethyl-3-pyridinyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 99702199
2-cyano-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 55168822
1-(2-cyanophenyl)-3-pentan-3-ylurea
CID 108888228
2-cyano-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]butanamide
CID 107861085
1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 84597423
(3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide
CID 97232167
1-(4-acetyl-3-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 97063566
2-fluoro-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]benzonitrile
CID 107114587
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(2-methylphenyl)acetamide
CID 102673740
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
The IUPAC name of 1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea (CID 99825876) is 1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea is Cc1c(C#N)cccc1NC(=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
The InChIKey is KODVMKRMUZSPHV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-13-15(11-19)8-5-9-17(13)21-18(23)20-16(12-22)10-14-6-3-2-4-7-14/h2-9,16,22H,10,12H2,1H3,(H2,20,21,23)/t16-/m0/s1.
What are the key properties of 1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea has a molecular weight of 309.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 99825876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).