4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide

C25H30Cl2N4O3 — CID 46115899

IUPAC4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)C(Cc2ccccc2)NC(=O)CCCCl)CCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H30Cl2N4O3/c1-18-17-30(13-14-31(18)25(34)28-21-10-5-9-20(27)16-21)24(33)22(29-23(32)11-6-12-26)15-19-7-3-2-4-8-19/h2-5,7-10,16,18,22H,6,11-15,17H2,1H3,(H,28,34)(H,29,32)
InChIKeyREEGHGZUVDNFLQ-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.15
Rot. Bonds8

About 4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide

4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 46115899) has the molecular formula C25H30Cl2N4O3 and a molecular weight of 505.45 g/mol. Its IUPAC name is 4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID46115899
Molecular FormulaC25H30Cl2N4O3
Molecular Weight505.45 g/mol
Exact Mass504.17
IUPAC Name4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)C(Cc2ccccc2)NC(=O)CCCCl)CCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H30Cl2N4O3/c1-18-17-30(13-14-31(18)25(34)28-21-10-5-9-20(27)16-21)24(33)22(29-23(32)11-6-12-26)15-19-7-3-2-4-8-19/h2-5,7-10,16,18,22H,6,11-15,17H2,1H3,(H,28,34)(H,29,32)
InChIKeyREEGHGZUVDNFLQ-UHFFFAOYSA-N
XLogP4.15
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-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

Related Compounds

(2R)-N-(3-chlorophenyl)-4-[(2S)-2-[[(2R)-2-chloro-2-phenylacetyl]amino]-3-phenylpropanoyl]-2-methylpiperazine-1-carboxamide
CID 98399877
2-methyl-4-[3-phenyl-2-(phenylcarbamoylamino)propanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42707531
4-[2-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707519
N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 42707480
4-(2-amino-3-methylpentanoyl)-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42695544
1-(4-chlorophenyl)-3-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 42707478
4-(2-benzamido-3-phenylpropanoyl)-N-butyl-2-methylpiperazine-1-carboxamide
CID 42707549
N-[1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42707474
4-chloro-N-[(2R)-1-[(3R)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98424401
4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 4675891
3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 42707484
3,4-dichloro-N-[(2R)-1-[(3S)-4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98424390

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide (CID 46115899) is 4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide is CC1CN(C(=O)C(Cc2ccccc2)NC(=O)CCCCl)CCN1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is REEGHGZUVDNFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O3/c1-18-17-30(13-14-31(18)25(34)28-21-10-5-9-20(27)16-21)24(33)22(29-23(32)11-6-12-26)15-19-7-3-2-4-8-19/h2-5,7-10,16,18,22H,6,11-15,17H2,1H3,(H,28,34)(H,29,32).
What are the key properties of 4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 505.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorobutanoylamino)-3-phenylpropanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 46115899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).