3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid

C22H27N3O3 — CID 131935496

IUPAC3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C)c(N2CCN(C(=O)NC(CC(=O)O)c3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O3/c1-16-8-9-17(2)20(14-16)24-10-12-25(13-11-24)22(28)23-19(15-21(26)27)18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyAJIVZSXKDPOVEA-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.35
Rot. Bonds5

About 3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid

3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 131935496) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID131935496
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(C)c(N2CCN(C(=O)NC(CC(=O)O)c3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O3/c1-16-8-9-17(2)20(14-16)24-10-12-25(13-11-24)22(28)23-19(15-21(26)27)18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyAJIVZSXKDPOVEA-UHFFFAOYSA-N
XLogP3.35
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid 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

N-butan-2-yl-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113104332
4-(2,5-dimethylphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104070
4-(2,5-dimethylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110710
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
N-(3,4-dichlorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17171501
N-(2-cyanophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111543
N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide
CID 67141128
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461286
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 115965790

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid (CID 131935496) is 3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid is Cc1ccc(C)c(N2CCN(C(=O)NC(CC(=O)O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is AJIVZSXKDPOVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-8-9-17(2)20(14-16)24-10-12-25(13-11-24)22(28)23-19(15-21(26)27)18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid?
3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 381.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 131935496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).