3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid

C22H26N2O3 — CID 120613936

IUPAC3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)C2CCCCN2Cc2ccccc2)c1
InChIInChI=1S/C22H26N2O3/c25-21(26)13-12-17-9-6-10-19(15-17)23-22(27)20-11-4-5-14-24(20)16-18-7-2-1-3-8-18/h1-3,6-10,15,20H,4-5,11-14,16H2,(H,23,27)(H,25,26)
InChIKeyMFEBIOGDFSDODP-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.70
Rot. Bonds7

About 3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid

3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid (PubChem CID 120613936) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
PubChem CID120613936
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)C2CCCCN2Cc2ccccc2)c1
InChIInChI=1S/C22H26N2O3/c25-21(26)13-12-17-9-6-10-19(15-17)23-22(27)20-11-4-5-14-24(20)16-18-7-2-1-3-8-18/h1-3,6-10,15,20H,4-5,11-14,16H2,(H,23,27)(H,25,26)
InChIKeyMFEBIOGDFSDODP-UHFFFAOYSA-N
XLogP3.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
1-benzyl-N-[3-(1-methoxyethyl)phenyl]piperidine-2-carboxamide
CID 75373922
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223
(2R)-N-[3-(methoxymethyl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 95308116
1-benzyl-N-[3-(3-methylanilino)-3-oxopropyl]piperidine-2-carboxamide
CID 131905339
1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]piperidine-2-carboxylic acid
CID 122040449
1-benzyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-2-carboxamide
CID 60579858
3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 122028709
(2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 95786903
3-[3-[(2-methylpiperidine-1-carbonyl)amino]phenyl]propanoic acid
CID 115340504
(2S)-1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038743
3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
CID 115339440

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid (CID 120613936) is 3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)C2CCCCN2Cc2ccccc2)c1.
What is the InChIKey of 3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is MFEBIOGDFSDODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-21(26)13-12-17-9-6-10-19(15-17)23-22(27)20-11-4-5-14-24(20)16-18-7-2-1-3-8-18/h1-3,6-10,15,20H,4-5,11-14,16H2,(H,23,27)(H,25,26).
What are the key properties of 3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid?
3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 366.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120613936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).