2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid

C17H26N2O2 — CID 81273437

IUPAC2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
SMILESCc1cc(NCCCN2CCCCC2C)ccc1C(=O)O
InChIInChI=1S/C17H26N2O2/c1-13-12-15(7-8-16(13)17(20)21)18-9-5-11-19-10-4-3-6-14(19)2/h7-8,12,14,18H,3-6,9-11H2,1-2H3,(H,20,21)
InChIKeyQMCDCPZGZWUEOI-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.37
Rot. Bonds6

About 2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid

2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid (PubChem CID 81273437) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
PubChem CID81273437
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
SMILESCc1cc(NCCCN2CCCCC2C)ccc1C(=O)O
InChIInChI=1S/C17H26N2O2/c1-13-12-15(7-8-16(13)17(20)21)18-9-5-11-19-10-4-3-6-14(19)2/h7-8,12,14,18H,3-6,9-11H2,1-2H3,(H,20,21)
InChIKeyQMCDCPZGZWUEOI-UHFFFAOYSA-N
XLogP3.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone
CID 104612210
6-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]pyridine-3-carboxylic acid
CID 81229069
2-fluoro-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 80710568
4-hydroxy-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 103956294
2-[3-(2-methylpiperidin-1-yl)propylamino]pyridine-4-carboxylic acid
CID 43176732
2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
CID 62710949
4-fluoro-2-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 47040952
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-4-carboxylic acid
CID 107553233
ethyl N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate
CID 9473918
3-N-methyl-5-N-[3-(2-methylpiperidin-1-yl)propyl]pyridine-3,5-diamine
CID 104532661
6-N,2-dimethyl-4-N-[3-(2-methylpiperidin-1-yl)propyl]pyrimidine-4,6-diamine
CID 80785894

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid?
The IUPAC name of 2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid (CID 81273437) is 2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid?
The canonical SMILES for 2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid is Cc1cc(NCCCN2CCCCC2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid?
The InChIKey is QMCDCPZGZWUEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-12-15(7-8-16(13)17(20)21)18-9-5-11-19-10-4-3-6-14(19)2/h7-8,12,14,18H,3-6,9-11H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid?
2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid has a molecular weight of 290.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid is sourced from PubChem (CID 81273437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).