4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid

C22H27N3O3 — CID 99768648

IUPAC4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2cccc(C)c2)[C@@H](C)C1
InChIInChI=1S/C22H27N3O3/c1-4-21(26)23-19-13-17(22(27)28)8-9-20(19)24-10-11-25(16(3)14-24)18-7-5-6-15(2)12-18/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,23,26)(H,27,28)/t16-/m0/s1
InChIKeyTZXMSEDNBCNZCN-INIZCTEOSA-N
MW381.48 g/mol
LogP3.76
Rot. Bonds5

About 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid

4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid (PubChem CID 99768648) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid
PubChem CID99768648
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2cccc(C)c2)[C@@H](C)C1
InChIInChI=1S/C22H27N3O3/c1-4-21(26)23-19-13-17(22(27)28)8-9-20(19)24-10-11-25(16(3)14-24)18-7-5-6-15(2)12-18/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,23,26)(H,27,28)/t16-/m0/s1
InChIKeyTZXMSEDNBCNZCN-INIZCTEOSA-N
XLogP3.76
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic 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

3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 95064015
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92877321
2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid
CID 46363057
5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060671
2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060685
4-(4-piperidin-1-ylpiperidin-1-yl)-3-(propanoylamino)benzoic acid
CID 83281371
4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 20930232
4-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-3-(propanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146071239
5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 53094149
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 95075697
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 98747636

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid?
The IUPAC name of 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid (CID 99768648) is 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid.
What is the SMILES notation for 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid?
The canonical SMILES for 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2cccc(C)c2)[C@@H](C)C1.
What is the InChIKey of 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid?
The InChIKey is TZXMSEDNBCNZCN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-21(26)23-19-13-17(22(27)28)8-9-20(19)24-10-11-25(16(3)14-24)18-7-5-6-15(2)12-18/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,23,26)(H,27,28)/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid?
4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid has a molecular weight of 381.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid is sourced from PubChem (CID 99768648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).