2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid

C21H29N3O4 — CID 22466251

IUPAC2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIInChI=1S/C21H29N3O4/c25-19(8-7-15-9-11-22-12-10-15)24-13-3-4-16(14-24)20(26)23-18-6-2-1-5-17(18)21(27)28/h1-2,5-6,15-16,22H,3-4,7-14H2,(H,23,26)(H,27,28)
InChIKeyPEIBPDBAGCEUKM-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.34
Rot. Bonds6

About 2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid

2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid (PubChem CID 22466251) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid
PubChem CID22466251
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIInChI=1S/C21H29N3O4/c25-19(8-7-15-9-11-22-12-10-15)24-13-3-4-16(14-24)20(26)23-18-6-2-1-5-17(18)21(27)28/h1-2,5-6,15-16,22H,3-4,7-14H2,(H,23,26)(H,27,28)
InChIKeyPEIBPDBAGCEUKM-UHFFFAOYSA-N
XLogP2.34
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 70110829
(3S)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxylic acid
CID 81125925
(3S)-3-(cyclohexanecarbonylamino)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 23533823
3-methyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 70094312
(3R)-N-[(3-benzyl-4-hydroxy-2-oxo-1H-imidazol-5-yl)methyl]-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carboxamide
CID 54052872
1-(4-cyclohexylbutanoyl)-N-phenylpiperidine-3-carboxamide
CID 24560730
(3R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
CID 10719036
2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride
CID 70113468
(2S)-2-amino-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 58942662
(2S)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18734728
ethyl (3R)-4-phenyl-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 70112276

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid (CID 22466251) is 2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1.
What is the InChIKey of 2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid?
The InChIKey is PEIBPDBAGCEUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c25-19(8-7-15-9-11-22-12-10-15)24-13-3-4-16(14-24)20(26)23-18-6-2-1-5-17(18)21(27)28/h1-2,5-6,15-16,22H,3-4,7-14H2,(H,23,26)(H,27,28).
What are the key properties of 2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid?
2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 22466251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).