2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid

C24H31N3O3 — CID 46363057

IUPAC2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1ccc(N2CCN(c3cccc(C)c3)C(C)C2)c(C(=O)O)c1
InChIInChI=1S/C24H31N3O3/c1-4-5-9-23(28)25-19-10-11-22(21(15-19)24(29)30)26-12-13-27(18(3)16-26)20-8-6-7-17(2)14-20/h6-8,10-11,14-15,18H,4-5,9,12-13,16H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyKRYXBIWUUYLTOR-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.54
Rot. Bonds7

About 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid

2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid (PubChem CID 46363057) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid.

Molecular Properties

Compound Name2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid
PubChem CID46363057
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid
SMILESCCCCC(=O)Nc1ccc(N2CCN(c3cccc(C)c3)C(C)C2)c(C(=O)O)c1
InChIInChI=1S/C24H31N3O3/c1-4-5-9-23(28)25-19-10-11-22(21(15-19)24(29)30)26-12-13-27(18(3)16-26)20-8-6-7-17(2)14-20/h6-8,10-11,14-15,18H,4-5,9,12-13,16H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyKRYXBIWUUYLTOR-UHFFFAOYSA-N
XLogP4.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060685
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92877321
5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060671
5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92887947
4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 99768648
5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055189
5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 98747638
2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-(pentanoylamino)benzoic acid
CID 50807082
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
2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-5-(pentanoylamino)benzoic acid
CID 50807118
3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 95064015

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid?
The IUPAC name of 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid (CID 46363057) is 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid.
What is the SMILES notation for 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid?
The canonical SMILES for 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid is CCCCC(=O)Nc1ccc(N2CCN(c3cccc(C)c3)C(C)C2)c(C(=O)O)c1.
What is the InChIKey of 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid?
The InChIKey is KRYXBIWUUYLTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-5-9-23(28)25-19-10-11-22(21(15-19)24(29)30)26-12-13-27(18(3)16-26)20-8-6-7-17(2)14-20/h6-8,10-11,14-15,18H,4-5,9,12-13,16H2,1-3H3,(H,25,28)(H,29,30).
What are the key properties of 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid?
2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid has a molecular weight of 409.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid is sourced from PubChem (CID 46363057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).