4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide

C22H32ClN5O3 — CID 50831187

IUPAC4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O)NCCCN1CCCCCC1
InChIInChI=1S/C22H32ClN5O3/c23-18-6-8-19(9-7-18)25-22(31)28-15-14-27(21(30)17-28)16-20(29)24-10-5-13-26-11-3-1-2-4-12-26/h6-9H,1-5,10-17H2,(H,24,29)(H,25,31)
InChIKeyRELQGCVXXHPPKU-UHFFFAOYSA-N
MW449.98 g/mol
LogP2.40
Rot. Bonds7

About 4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide

4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide (PubChem CID 50831187) has the molecular formula C22H32ClN5O3 and a molecular weight of 449.98 g/mol. Its IUPAC name is 4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide
PubChem CID50831187
Molecular FormulaC22H32ClN5O3
Molecular Weight449.98 g/mol
Exact Mass449.22
IUPAC Name4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O)NCCCN1CCCCCC1
InChIInChI=1S/C22H32ClN5O3/c23-18-6-8-19(9-7-18)25-22(31)28-15-14-27(21(30)17-28)16-20(29)24-10-5-13-26-11-3-1-2-4-12-26/h6-9H,1-5,10-17H2,(H,24,29)(H,25,31)
InChIKeyRELQGCVXXHPPKU-UHFFFAOYSA-N
XLogP2.40
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide 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 4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of 4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide (CID 50831187) is 4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide is O=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O)NCCCN1CCCCCC1.
What is the InChIKey of 4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is RELQGCVXXHPPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN5O3/c23-18-6-8-19(9-7-18)25-22(31)28-15-14-27(21(30)17-28)16-20(29)24-10-5-13-26-11-3-1-2-4-12-26/h6-9H,1-5,10-17H2,(H,24,29)(H,25,31).
What are the key properties of 4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide?
4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 449.98 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]-N-(4-chlorophenyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 50831187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).