1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea

C21H26ClN5O2 — CID 2982183

IUPAC1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H26ClN5O2/c22-18-7-4-8-19(15-18)23-21(29)25-24-20(28)9-10-26-11-13-27(14-12-26)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H,24,28)(H2,23,25,29)
InChIKeyZWZFXAOKROCEFR-UHFFFAOYSA-N
MW415.93 g/mol
LogP2.70
Rot. Bonds6

About 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea

1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea (PubChem CID 2982183) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea
PubChem CID2982183
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H26ClN5O2/c22-18-7-4-8-19(15-18)23-21(29)25-24-20(28)9-10-26-11-13-27(14-12-26)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H,24,28)(H2,23,25,29)
InChIKeyZWZFXAOKROCEFR-UHFFFAOYSA-N
XLogP2.70
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)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-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea (CID 2982183) is 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea is O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea?
The InChIKey is ZWZFXAOKROCEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c22-18-7-4-8-19(15-18)23-21(29)25-24-20(28)9-10-26-11-13-27(14-12-26)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2,(H,24,28)(H2,23,25,29).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea?
1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea has a molecular weight of 415.93 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 2982183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).