1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea

C13H17Cl2N3O — CID 107172624

IUPAC1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCNCC1
InChIInChI=1S/C13H17Cl2N3O/c14-11-4-3-10(8-12(11)15)18-13(19)17-9-2-1-6-16-7-5-9/h3-4,8-9,16H,1-2,5-7H2,(H2,17,18,19)
InChIKeyLQVWGZPYQWYZFG-UHFFFAOYSA-N
MW302.20 g/mol
LogP3.26
Rot. Bonds2

About 1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea

1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea (PubChem CID 107172624) has the molecular formula C13H17Cl2N3O and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea
PubChem CID107172624
Molecular FormulaC13H17Cl2N3O
Molecular Weight302.20 g/mol
Exact Mass301.07
IUPAC Name1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCNCC1
InChIInChI=1S/C13H17Cl2N3O/c14-11-4-3-10(8-12(11)15)18-13(19)17-9-2-1-6-16-7-5-9/h3-4,8-9,16H,1-2,5-7H2,(H2,17,18,19)
InChIKeyLQVWGZPYQWYZFG-UHFFFAOYSA-N
XLogP3.26
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-(azepan-4-yl)-3-(3,4-dichlorophenyl)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-(3-chloro-4-methylphenyl)-3-piperidin-3-ylurea
CID 63321445
1-(3,4-dichlorophenyl)-3-(4-oxocyclohexyl)urea
CID 43652933
1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615
N-cyclopentyl-N'-(3,4-dichlorophenyl)oxamide
CID 2059042
1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107172652
N-cyclohexyl-N'-(3,4-dichlorophenyl)oxamide
CID 2058101
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;hydrochloride
CID 67238951
N-cyclopropyl-N'-(3,4-dichlorophenyl)oxamide
CID 2193894
1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041
2-chloro-N-cyclohexyl-5-(cyclohexylcarbamoylamino)benzamide
CID 17188470
1-(3-amino-4-chlorophenyl)-3-cyclohexylurea
CID 16776834
1-(3,4-dichlorophenyl)-3-(4-pyrimidin-2-yloxycyclohexyl)urea
CID 90633471

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea (CID 107172624) is 1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea?
The InChIKey is LQVWGZPYQWYZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O/c14-11-4-3-10(8-12(11)15)18-13(19)17-9-2-1-6-16-7-5-9/h3-4,8-9,16H,1-2,5-7H2,(H2,17,18,19).
What are the key properties of 1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea?
1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea has a molecular weight of 302.20 g/mol, XLogP of 3.26, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 107172624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).