4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid

C21H24N2O3 — CID 122033520

IUPAC4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid
SMILESCC1CCCCN1C(=O)c1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H24N2O3/c1-15-4-2-3-13-23(15)20(24)17-9-11-19(12-10-17)22-14-16-5-7-18(8-6-16)21(25)26/h5-12,15,22H,2-4,13-14H2,1H3,(H,25,26)
InChIKeyGNXSSBWLJLZSRB-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.01
Rot. Bonds5

About 4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid

4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid (PubChem CID 122033520) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid
PubChem CID122033520
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid
SMILESCC1CCCCN1C(=O)c1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H24N2O3/c1-15-4-2-3-13-23(15)20(24)17-9-11-19(12-10-17)22-14-16-5-7-18(8-6-16)21(25)26/h5-12,15,22H,2-4,13-14H2,1H3,(H,25,26)
InChIKeyGNXSSBWLJLZSRB-UHFFFAOYSA-N
XLogP4.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid
CID 122029492
tert-butyl N-[[4-(2-methylpiperidine-1-carbonyl)phenyl]methyl]carbamate
CID 24537576
2,2-dimethyl-4-[4-[(2R)-2-methylpiperidine-1-carbonyl]anilino]-4-oxobutanoic acid
CID 99774161
[4-(methylamino)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170939
N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]acetamide
CID 669487
[4-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 99798871
(2-methylpiperidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 42889122
1-(4-chlorophenyl)-3-[4-(2-methylpiperidine-1-carbonyl)anilino]propan-1-one
CID 17138717
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 2532732
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
1-(4-methoxyphenyl)-3-[4-[(2S)-2-methylpiperidine-1-carbonyl]anilino]propan-1-one
CID 7298536

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid (CID 122033520) is 4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid is CC1CCCCN1C(=O)c1ccc(NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid?
The InChIKey is GNXSSBWLJLZSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-4-2-3-13-23(15)20(24)17-9-11-19(12-10-17)22-14-16-5-7-18(8-6-16)21(25)26/h5-12,15,22H,2-4,13-14H2,1H3,(H,25,26).
What are the key properties of 4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid?
4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid has a molecular weight of 352.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpiperidine-1-carbonyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 122033520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).