3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid

C15H21N3O3 — CID 61160837

IUPAC3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
SMILESCc1cc(C(=O)N2CCN(CCC(=O)O)CC2)ccc1N
InChIInChI=1S/C15H21N3O3/c1-11-10-12(2-3-13(11)16)15(21)18-8-6-17(7-9-18)5-4-14(19)20/h2-3,10H,4-9,16H2,1H3,(H,19,20)
InChIKeyWSDCMONNTJKRKH-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.81
Rot. Bonds4

About 3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid

3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid (PubChem CID 61160837) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
PubChem CID61160837
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
SMILESCc1cc(C(=O)N2CCN(CCC(=O)O)CC2)ccc1N
InChIInChI=1S/C15H21N3O3/c1-11-10-12(2-3-13(11)16)15(21)18-8-6-17(7-9-18)5-4-14(19)20/h2-3,10H,4-9,16H2,1H3,(H,19,20)
InChIKeyWSDCMONNTJKRKH-UHFFFAOYSA-N
XLogP0.81
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 154739595
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
CID 28748690
3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid
CID 171800397
3-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-phenylpropanamide
CID 110422011
[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 60939271
3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid
CID 107702412
methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate
CID 60953023
(4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone
CID 129042819

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid (CID 61160837) is 3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid is Cc1cc(C(=O)N2CCN(CCC(=O)O)CC2)ccc1N.
What is the InChIKey of 3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid?
The InChIKey is WSDCMONNTJKRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-10-12(2-3-13(11)16)15(21)18-8-6-17(7-9-18)5-4-14(19)20/h2-3,10H,4-9,16H2,1H3,(H,19,20).
What are the key properties of 3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid?
3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61160837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).