1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea

C15H21N3O2 — CID 111338023

IUPAC1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
SMILESCCC(C)C(O)CNC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C15H21N3O2/c1-3-11(2)14(19)10-18-15(20)17-9-13-6-4-5-12(7-13)8-16/h4-7,11,14,19H,3,9-10H2,1-2H3,(H2,17,18,20)
InChIKeyZZVGNELQXRQOFK-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.76
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea

1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea (PubChem CID 111338023) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
PubChem CID111338023
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
SMILESCCC(C)C(O)CNC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C15H21N3O2/c1-3-11(2)14(19)10-18-15(20)17-9-13-6-4-5-12(7-13)8-16/h4-7,11,14,19H,3,9-10H2,1-2H3,(H2,17,18,20)
InChIKeyZZVGNELQXRQOFK-UHFFFAOYSA-N
XLogP1.76
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111440911
1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
CID 96520093
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338556
2-cyano-N-[(3-cyanophenyl)methyl]-3-methylbutanamide
CID 62312798
1-[(3-cyanophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 47177058
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea (CID 111338023) is 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea is CCC(C)C(O)CNC(=O)NCc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The InChIKey is ZZVGNELQXRQOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-11(2)14(19)10-18-15(20)17-9-13-6-4-5-12(7-13)8-16/h4-7,11,14,19H,3,9-10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea has a molecular weight of 275.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea is sourced from PubChem (CID 111338023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).