1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea

C16H21N3O2 — CID 62526001

IUPAC1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
SMILESCC1CCC(CO)(NC(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H21N3O2/c1-12-5-7-16(11-20,8-6-12)19-15(21)18-14-4-2-3-13(9-14)10-17/h2-4,9,12,20H,5-8,11H2,1H3,(H2,18,19,21)
InChIKeyVXOYGKRZYIIBTB-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.62
Rot. Bonds3

About 1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea

1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea (PubChem CID 62526001) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
PubChem CID62526001
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
SMILESCC1CCC(CO)(NC(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H21N3O2/c1-12-5-7-16(11-20,8-6-12)19-15(21)18-14-4-2-3-13(9-14)10-17/h2-4,9,12,20H,5-8,11H2,1H3,(H2,18,19,21)
InChIKeyVXOYGKRZYIIBTB-UHFFFAOYSA-N
XLogP2.62
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide
CID 115441349
3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile
CID 62526546
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 79451080
3-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 102817459
4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 62525674
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide
CID 114304169
1-(3-cyanophenyl)-3-(1-piperidin-4-ylcycloheptyl)urea
CID 18630645
1-(4-cyanophenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 62522293
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(4-cyanophenyl)-3-[1-(hydroxymethyl)cyclohexyl]urea
CID 62520959
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
1-(3-cyanophenyl)-3-[[1-(2-hydroxyethyl)cyclopropyl]methyl]urea
CID 114750430

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea (CID 62526001) is 1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea is CC1CCC(CO)(NC(=O)Nc2cccc(C#N)c2)CC1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea?
The InChIKey is VXOYGKRZYIIBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-5-7-16(11-20,8-6-12)19-15(21)18-14-4-2-3-13(9-14)10-17/h2-4,9,12,20H,5-8,11H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea?
1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea has a molecular weight of 287.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea is sourced from PubChem (CID 62526001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).