4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid

C15H18N2O3 — CID 114411559

IUPAC4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N1CC=CCC1
InChIInChI=1S/C15H18N2O3/c1-16(15(20)17-9-3-2-4-10-17)11-12-5-7-13(8-6-12)14(18)19/h2-3,5-8H,4,9-11H2,1H3,(H,18,19)
InChIKeyGDGPKVFXCIDJDR-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.20
Rot. Bonds3

About 4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid

4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid (PubChem CID 114411559) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid
PubChem CID114411559
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N1CC=CCC1
InChIInChI=1S/C15H18N2O3/c1-16(15(20)17-9-3-2-4-10-17)11-12-5-7-13(8-6-12)14(18)19/h2-3,5-8H,4,9-11H2,1H3,(H,18,19)
InChIKeyGDGPKVFXCIDJDR-UHFFFAOYSA-N
XLogP2.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid
CID 61405190
4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
CID 61402615
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
N-methyl-N-[(4-methylphenyl)methyl]morpholine-4-carboxamide
CID 115575680
4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
CID 61206238
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
N-[[4-(aminomethyl)phenyl]methyl]-N-methylazepane-1-carboxamide
CID 79152363
4-[[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoic acid
CID 60754710
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032088
4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847

Frequently Asked Questions

What is the IUPAC name of 4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid (CID 114411559) is 4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)N1CC=CCC1.
What is the InChIKey of 4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid?
The InChIKey is GDGPKVFXCIDJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-16(15(20)17-9-3-2-4-10-17)11-12-5-7-13(8-6-12)14(18)19/h2-3,5-8H,4,9-11H2,1H3,(H,18,19).
What are the key properties of 4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid?
4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 114411559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).