2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid

C16H22N2O3 — CID 50807477

IUPAC2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCCC(C)C2)c(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c1-3-15(19)17-12-6-7-14(13(9-12)16(20)21)18-8-4-5-11(2)10-18/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyCXDJCPNCKNVYFG-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.97
Rot. Bonds4

About 2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid

2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid (PubChem CID 50807477) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
PubChem CID50807477
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(N2CCCC(C)C2)c(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c1-3-15(19)17-12-6-7-14(13(9-12)16(20)21)18-8-4-5-11(2)10-18/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyCXDJCPNCKNVYFG-UHFFFAOYSA-N
XLogP2.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 94083663
5-[(2-methylbenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807443
5-[(2-fluorobenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807442
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46362995
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363044
2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-(propanoylamino)benzamide
CID 42751073
N-[5-(3-methylpiperidin-1-yl)-2-pyridinyl]propanamide
CID 113030760
5-azido-2-(3-methylpiperidin-1-yl)benzoic acid
CID 169324978
2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46363177

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid (CID 50807477) is 2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(N2CCCC(C)C2)c(C(=O)O)c1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid?
The InChIKey is CXDJCPNCKNVYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-15(19)17-12-6-7-14(13(9-12)16(20)21)18-8-4-5-11(2)10-18/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid?
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid is sourced from PubChem (CID 50807477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).