1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

C26H32N4O3 — CID 18759824

IUPAC1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C26H32N4O3/c1-19-16-21(25(32)30-15-5-4-9-20-8-2-3-10-23(20)30)11-12-22(19)17-27-26(33)28-18-24(31)29-13-6-7-14-29/h2-3,8,10-12,16H,4-7,9,13-15,17-18H2,1H3,(H2,27,28,33)
InChIKeyGTPNZNKIKMWUIS-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.40
Rot. Bonds5

About 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea

1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (PubChem CID 18759824) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
PubChem CID18759824
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C26H32N4O3/c1-19-16-21(25(32)30-15-5-4-9-20-8-2-3-10-23(20)30)11-12-22(19)17-27-26(33)28-18-24(31)29-13-6-7-14-29/h2-3,8,10-12,16H,4-7,9,13-15,17-18H2,1H3,(H2,27,28,33)
InChIKeyGTPNZNKIKMWUIS-UHFFFAOYSA-N
XLogP3.40
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)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-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea (CID 18759824) is 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N1CCCC1.
What is the InChIKey of 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is GTPNZNKIKMWUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-19-16-21(25(32)30-15-5-4-9-20-8-2-3-10-23(20)30)11-12-22(19)17-27-26(33)28-18-24(31)29-13-6-7-14-29/h2-3,8,10-12,16H,4-7,9,13-15,17-18H2,1H3,(H2,27,28,33).
What are the key properties of 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea?
1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 448.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 18759824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).