4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid

C16H23N3O3 — CID 119958643

IUPAC4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid
SMILESCc1cccc(NC(=O)N2CCN(CCCC(=O)O)CC2)c1
InChIInChI=1S/C16H23N3O3/c1-13-4-2-5-14(12-13)17-16(22)19-10-8-18(9-11-19)7-3-6-15(20)21/h2,4-5,12H,3,6-11H2,1H3,(H,17,22)(H,20,21)
InChIKeyHBABEYIQEFYXSO-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.01
Rot. Bonds5

About 4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid

4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid (PubChem CID 119958643) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid
PubChem CID119958643
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid
SMILESCc1cccc(NC(=O)N2CCN(CCCC(=O)O)CC2)c1
InChIInChI=1S/C16H23N3O3/c1-13-4-2-5-14(12-13)17-16(22)19-10-8-18(9-11-19)7-3-6-15(20)21/h2,4-5,12H,3,6-11H2,1H3,(H,17,22)(H,20,21)
InChIKeyHBABEYIQEFYXSO-UHFFFAOYSA-N
XLogP2.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid
CID 122028905
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 77011865
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978
3-[4-[(5-methyl-3-pyridinyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 107586068
2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-methylphenyl)-2-oxoacetamide
CID 108515651
4-cyclopropylidene-N-(3-methylphenyl)piperidine-1-carboxamide
CID 121187164
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 25437306
4-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17184547
1-N,4-N-bis(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 3222755
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid (CID 119958643) is 4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid is Cc1cccc(NC(=O)N2CCN(CCCC(=O)O)CC2)c1.
What is the InChIKey of 4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid?
The InChIKey is HBABEYIQEFYXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-13-4-2-5-14(12-13)17-16(22)19-10-8-18(9-11-19)7-3-6-15(20)21/h2,4-5,12H,3,6-11H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid?
4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid has a molecular weight of 305.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 119958643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).