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

C21H25Cl2N5O2 — CID 18871059

IUPAC1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2N5O2/c22-18-7-6-17(14-19(18)23)24-21(30)26-25-20(29)8-9-27-10-12-28(13-11-27)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,25,29)(H2,24,26,30)
InChIKeyRDKBOICQTRUGFC-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.35
Rot. Bonds6

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

1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea (PubChem CID 18871059) has the molecular formula C21H25Cl2N5O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea
PubChem CID18871059
Molecular FormulaC21H25Cl2N5O2
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H25Cl2N5O2/c22-18-7-6-17(14-19(18)23)24-21(30)26-25-20(29)8-9-27-10-12-28(13-11-27)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,25,29)(H2,24,26,30)
InChIKeyRDKBOICQTRUGFC-UHFFFAOYSA-N
XLogP3.35
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.35
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-(3,4-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-(1-benzylpyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 24528876
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)propanamide
CID 1342605
3-(4-benzhydrylpiperazin-1-yl)-N'-[2-(3,4-dichlorophenyl)acetyl]propanehydrazide
CID 5112014
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 39302925
3-(4-benzylpiperazin-1-yl)-N'-[2-(2-fluorophenyl)acetyl]propanehydrazide
CID 4869354
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
3-benzyl-N-(3,4-dichlorophenyl)-1,3-diazinane-1-carboxamide
CID 5043777
N-(benzylcarbamoyl)-3-(4-benzylpiperazin-1-yl)propanamide
CID 46551381
N-(3,4-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109029431
4-(1-benzylpiperidine-4-carbonyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 11576501
N-(2-aminophenyl)-3-(4-benzylpiperazin-1-yl)propanamide
CID 113220983
1-benzyl-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925060

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea (CID 18871059) is 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea is O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea?
The InChIKey is RDKBOICQTRUGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O2/c22-18-7-6-17(14-19(18)23)24-21(30)26-25-20(29)8-9-27-10-12-28(13-11-27)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,25,29)(H2,24,26,30).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea?
1-[3-(4-benzylpiperazin-1-yl)propanoylamino]-3-(3,4-dichlorophenyl)urea has a molecular weight of 450.37 g/mol, XLogP of 3.35, 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-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 18871059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).