1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea

C20H32N4O — CID 128758893

IUPAC1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea
SMILESCc1cc(N2CCCCCC2)ccc1NC(=O)NC1CCNC(C)C1
InChIInChI=1S/C20H32N4O/c1-15-13-18(24-11-5-3-4-6-12-24)7-8-19(15)23-20(25)22-17-9-10-21-16(2)14-17/h7-8,13,16-17,21H,3-6,9-12,14H2,1-2H3,(H2,22,23,25)
InChIKeyDAODCSRAKUMYEG-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.64
Rot. Bonds3

About 1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea

1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea (PubChem CID 128758893) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea
PubChem CID128758893
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea
SMILESCc1cc(N2CCCCCC2)ccc1NC(=O)NC1CCNC(C)C1
InChIInChI=1S/C20H32N4O/c1-15-13-18(24-11-5-3-4-6-12-24)7-8-19(15)23-20(25)22-17-9-10-21-16(2)14-17/h7-8,13,16-17,21H,3-6,9-12,14H2,1-2H3,(H2,22,23,25)
InChIKeyDAODCSRAKUMYEG-UHFFFAOYSA-N
XLogP3.64
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea (CID 128758893) is 1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea is Cc1cc(N2CCCCCC2)ccc1NC(=O)NC1CCNC(C)C1.
What is the InChIKey of 1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea?
The InChIKey is DAODCSRAKUMYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-15-13-18(24-11-5-3-4-6-12-24)7-8-19(15)23-20(25)22-17-9-10-21-16(2)14-17/h7-8,13,16-17,21H,3-6,9-12,14H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea?
1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea has a molecular weight of 344.50 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-2-methylphenyl]-3-(2-methylpiperidin-4-yl)urea is sourced from PubChem (CID 128758893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).