2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid

C18H21N3O4 — CID 70048909

IUPAC2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid
SMILESN#Cc1ccc(C(=O)NCCC(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C18H21N3O4/c19-12-14-1-3-15(4-2-14)18(25)20-8-5-16(22)21-9-6-13(7-10-21)11-17(23)24/h1-4,13H,5-11H2,(H,20,25)(H,23,24)
InChIKeyWESBUHZVKAKOSH-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.39
Rot. Bonds6

About 2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid

2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid (PubChem CID 70048909) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid
PubChem CID70048909
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid
SMILESN#Cc1ccc(C(=O)NCCC(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C18H21N3O4/c19-12-14-1-3-15(4-2-14)18(25)20-8-5-16(22)21-9-6-13(7-10-21)11-17(23)24/h1-4,13H,5-11H2,(H,20,25)(H,23,24)
InChIKeyWESBUHZVKAKOSH-UHFFFAOYSA-N
XLogP1.39
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
CID 55721046
4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
CID 55715854
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119376082
N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride
CID 119423345
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 119349224
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
CID 78979719
4-bromo-N-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzamide
CID 39580304
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 17154515
N-(1-acetylpiperidin-4-yl)-4-cyanobenzamide
CID 17463259
4-benzoyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 18157014

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid (CID 70048909) is 2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid is N#Cc1ccc(C(=O)NCCC(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid?
The InChIKey is WESBUHZVKAKOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c19-12-14-1-3-15(4-2-14)18(25)20-8-5-16(22)21-9-6-13(7-10-21)11-17(23)24/h1-4,13H,5-11H2,(H,20,25)(H,23,24).
What are the key properties of 2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid has a molecular weight of 343.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70048909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).