1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea

C20H26N4O — CID 118775624

IUPAC1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea
SMILESO=C(NCC(c1ccccc1)N1CCCCCC1)Nc1cccnc1
InChIInChI=1S/C20H26N4O/c25-20(23-18-11-8-12-21-15-18)22-16-19(17-9-4-3-5-10-17)24-13-6-1-2-7-14-24/h3-5,8-12,15,19H,1-2,6-7,13-14,16H2,(H2,22,23,25)
InChIKeyIPKKISBILPNUSJ-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.82
Rot. Bonds5

About 1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea

1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea (PubChem CID 118775624) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea
PubChem CID118775624
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea
SMILESO=C(NCC(c1ccccc1)N1CCCCCC1)Nc1cccnc1
InChIInChI=1S/C20H26N4O/c25-20(23-18-11-8-12-21-15-18)22-16-19(17-9-4-3-5-10-17)24-13-6-1-2-7-14-24/h3-5,8-12,15,19H,1-2,6-7,13-14,16H2,(H2,22,23,25)
InChIKeyIPKKISBILPNUSJ-UHFFFAOYSA-N
XLogP3.82
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea 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-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-pyridin-3-ylurea
CID 18101910
1-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-pyridin-3-ylurea
CID 18101923
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-pyridin-3-ylurea
CID 18101833
4-(phenylcarbamoylamino)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 55436420
1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]-3-(2-propylpyrazol-3-yl)urea
CID 125169528
1-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-3-phenylurea
CID 112503366
1-(2-hydroxy-2-pyridin-3-ylethyl)-3-phenylurea
CID 23996231
3-fluoro-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]pyridine-4-carboxamide
CID 99973037
N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide
CID 131940299
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-3-chloropyridine-4-carboxamide
CID 125168048
1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
CID 55835952
5-[(2-piperidin-1-yl-2-pyridin-3-ylethyl)carbamoyl]thiophene-2-carboxylic acid
CID 74242695

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea (CID 118775624) is 1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea is O=C(NCC(c1ccccc1)N1CCCCCC1)Nc1cccnc1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea?
The InChIKey is IPKKISBILPNUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(23-18-11-8-12-21-15-18)22-16-19(17-9-4-3-5-10-17)24-13-6-1-2-7-14-24/h3-5,8-12,15,19H,1-2,6-7,13-14,16H2,(H2,22,23,25).
What are the key properties of 1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea?
1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea has a molecular weight of 338.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 118775624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).