3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid

C20H19N3O3 — CID 122032701

IUPAC3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid
SMILESN#Cc1ccc(N2CCCC(NCc3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C20H19N3O3/c21-12-14-6-8-17(9-7-14)23-10-2-5-18(19(23)24)22-13-15-3-1-4-16(11-15)20(25)26/h1,3-4,6-9,11,18,22H,2,5,10,13H2,(H,25,26)
InChIKeyQYVRFERQCQIGSK-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.54
Rot. Bonds5

About 3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid

3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid (PubChem CID 122032701) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid
PubChem CID122032701
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid
SMILESN#Cc1ccc(N2CCCC(NCc3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C20H19N3O3/c21-12-14-6-8-17(9-7-14)23-10-2-5-18(19(23)24)22-13-15-3-1-4-16(11-15)20(25)26/h1,3-4,6-9,11,18,22H,2,5,10,13H2,(H,25,26)
InChIKeyQYVRFERQCQIGSK-UHFFFAOYSA-N
XLogP2.54
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid
CID 122031444
3-[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]carbamoyl-methylamino]propanoic acid
CID 122009523
N-[[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]amino]-N-hydroxybenzamide
CID 123989700
4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile
CID 129476837
4-[(3S)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile
CID 129476839
3-[[(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 122031658
3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid
CID 122129337
4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile
CID 167958959
3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid
CID 122032178
2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 19697197
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 106362458
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid (CID 122032701) is 3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid is N#Cc1ccc(N2CCCC(NCc3cccc(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is QYVRFERQCQIGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c21-12-14-6-8-17(9-7-14)23-10-2-5-18(19(23)24)22-13-15-3-1-4-16(11-15)20(25)26/h1,3-4,6-9,11,18,22H,2,5,10,13H2,(H,25,26).
What are the key properties of 3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid?
3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122032701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).