1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea

C14H19N3O2 — CID 134267308

IUPAC1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea
SMILESCCCC(C)c1cc(C#N)ccc1NC(=O)NOC
InChIInChI=1S/C14H19N3O2/c1-4-5-10(2)12-8-11(9-15)6-7-13(12)16-14(18)17-19-3/h6-8,10H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyCAGYPEJURUFGRF-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.14
Rot. Bonds5

About 1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea

1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea (PubChem CID 134267308) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea.

Molecular Properties

Compound Name1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea
PubChem CID134267308
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea
SMILESCCCC(C)c1cc(C#N)ccc1NC(=O)NOC
InChIInChI=1S/C14H19N3O2/c1-4-5-10(2)12-8-11(9-15)6-7-13(12)16-14(18)17-19-3/h6-8,10H,4-5H2,1-3H3,(H2,16,17,18)
InChIKeyCAGYPEJURUFGRF-UHFFFAOYSA-N
XLogP3.14
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea 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

N-(4-cyano-2-methoxyphenyl)-2-methylpentanamide
CID 104848955
2-(4-cyano-2-methoxyanilino)-N-pentan-2-ylpropanamide
CID 104848632
2-(4-cyano-2-methoxyanilino)-N-pentan-2-ylacetamide
CID 104843738
tert-butyl N-[2-(1-aminoethyl)-4-cyanophenyl]carbamate
CID 174337768
2-(5-cyano-2-methoxyphenyl)pentanoic acid
CID 106951145
1-butyl-3-(4-cyano-2-methoxyphenyl)urea
CID 104844634
methyl 2-(5-cyano-2-methoxyphenyl)hexanoate
CID 106951150
methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate
CID 106951152
2-(aminomethyl)-N-(2-chloro-4-cyanophenyl)pentanamide
CID 114003459
2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
CID 107905736
N-[5-cyano-2-(propylamino)phenyl]-3-methoxy-2-methylpropanamide
CID 71919833
4-(4-cyano-2-methoxyanilino)pentanoic acid
CID 104848343

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea?
The IUPAC name of 1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea (CID 134267308) is 1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea.
What is the SMILES notation for 1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea?
The canonical SMILES for 1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea is CCCC(C)c1cc(C#N)ccc1NC(=O)NOC.
What is the InChIKey of 1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea?
The InChIKey is CAGYPEJURUFGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-5-10(2)12-8-11(9-15)6-7-13(12)16-14(18)17-19-3/h6-8,10H,4-5H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea?
1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea has a molecular weight of 261.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-pentan-2-ylphenyl)-3-methoxyurea is sourced from PubChem (CID 134267308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).