1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea

C18H25N3O2 — CID 96525263

IUPAC1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
SMILESCC(C)(C#N)c1ccc(NC(=O)N[C@H]2CCCC[C@@H]2CO)cc1
InChIInChI=1S/C18H25N3O2/c1-18(2,12-19)14-7-9-15(10-8-14)20-17(23)21-16-6-4-3-5-13(16)11-22/h7-10,13,16,22H,3-6,11H2,1-2H3,(H2,20,21,23)/t13-,16+/m1/s1
InChIKeyRGWPFMDRGRCRCH-CJNGLKHVSA-N
MW315.42 g/mol
LogP3.16
Rot. Bonds4

About 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea

1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea (PubChem CID 96525263) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
PubChem CID96525263
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
SMILESCC(C)(C#N)c1ccc(NC(=O)N[C@H]2CCCC[C@@H]2CO)cc1
InChIInChI=1S/C18H25N3O2/c1-18(2,12-19)14-7-9-15(10-8-14)20-17(23)21-16-6-4-3-5-13(16)11-22/h7-10,13,16,22H,3-6,11H2,1-2H3,(H2,20,21,23)/t13-,16+/m1/s1
InChIKeyRGWPFMDRGRCRCH-CJNGLKHVSA-N
XLogP3.16
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 103716143
1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea
CID 98285792
1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636109
1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 96569829
N-[2-(hydroxymethyl)cyclohexyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 111840921
1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111926835
1-[2-(hydroxymethyl)cyclohexyl]-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)urea
CID 111840817
N-[2-(hydroxymethyl)cyclohexyl]-2-methyl-2-phenylpropanamide
CID 106364533
1-(2,4-dimethylphenyl)-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 96569546
1-[3-[ethyl(methyl)amino]phenyl]-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 129378352
1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
4-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61191186

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea (CID 96525263) is 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea is CC(C)(C#N)c1ccc(NC(=O)N[C@H]2CCCC[C@@H]2CO)cc1.
What is the InChIKey of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea?
The InChIKey is RGWPFMDRGRCRCH-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,12-19)14-7-9-15(10-8-14)20-17(23)21-16-6-4-3-5-13(16)11-22/h7-10,13,16,22H,3-6,11H2,1-2H3,(H2,20,21,23)/t13-,16+/m1/s1.
What are the key properties of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea?
1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea has a molecular weight of 315.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea is sourced from PubChem (CID 96525263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).