1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid

C23H28N2O3 — CID 122116998

IUPAC1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cccc(CN(C)Cc3ccccc3)c2)C1
InChIInChI=1S/C23H28N2O3/c1-17-11-21(23(27)28)16-25(13-17)22(26)20-10-6-9-19(12-20)15-24(2)14-18-7-4-3-5-8-18/h3-10,12,17,21H,11,13-16H2,1-2H3,(H,27,28)
InChIKeyHIWYBXHCDWDSIM-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.50
Rot. Bonds6

About 1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid

1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122116998) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122116998
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cccc(CN(C)Cc3ccccc3)c2)C1
InChIInChI=1S/C23H28N2O3/c1-17-11-21(23(27)28)16-25(13-17)22(26)20-10-6-9-19(12-20)15-24(2)14-18-7-4-3-5-8-18/h3-10,12,17,21H,11,13-16H2,1-2H3,(H,27,28)
InChIKeyHIWYBXHCDWDSIM-UHFFFAOYSA-N
XLogP3.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[[benzyl(methyl)amino]methyl]phenyl]-(2-methyl-6-phenylmorpholin-4-yl)methanone
CID 60616199
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118440
1-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123873
3-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119911984
5-methyl-1-[3-(propanoylamino)benzoyl]piperidine-3-carboxylic acid
CID 122118740
5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122480
[3-[[methyl-[2-(N-methylanilino)ethyl]amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 136524367
1-[3-[(dimethylamino)methyl]benzoyl]-1,4-diazepane-6-carboxylic acid
CID 74237686
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-(1,3-dihydro-2-benzofuran-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118428
5-methyl-1-(quinoline-6-carbonyl)piperidine-3-carboxylic acid
CID 122117740
1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118282

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid (CID 122116998) is 1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2cccc(CN(C)Cc3ccccc3)c2)C1.
What is the InChIKey of 1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is HIWYBXHCDWDSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17-11-21(23(27)28)16-25(13-17)22(26)20-10-6-9-19(12-20)15-24(2)14-18-7-4-3-5-8-18/h3-10,12,17,21H,11,13-16H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid?
1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 380.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).