4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid

C22H24N4O4 — CID 90805072

IUPAC4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid
SMILESN#Cc1cccc(OCC(CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C22H24N4O4/c23-14-16-2-1-3-20(12-16)30-15-18(13-21(27)28)25-22(29)17-6-10-26(11-7-17)19-4-8-24-9-5-19/h1-5,8-9,12,17-18H,6-7,10-11,13,15H2,(H,25,29)(H,27,28)
InChIKeyNCLSNLVIMPLRQV-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.21
Rot. Bonds8

About 4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid

4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid (PubChem CID 90805072) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid
PubChem CID90805072
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid
SMILESN#Cc1cccc(OCC(CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C22H24N4O4/c23-14-16-2-1-3-20(12-16)30-15-18(13-21(27)28)25-22(29)17-6-10-26(11-7-17)19-4-8-24-9-5-19/h1-5,8-9,12,17-18H,6-7,10-11,13,15H2,(H,25,29)(H,27,28)
InChIKeyNCLSNLVIMPLRQV-UHFFFAOYSA-N
XLogP2.21
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

3-cyano-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108732
N-butan-2-yl-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384683
1-[2-(3-cyanophenoxy)ethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 51124507
N-[(3-chlorophenyl)methyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384677
ethyl (E)-3-[4-cyano-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]prop-2-enoate
CID 11059383
N-(3-ethylphenyl)-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384741
N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide
CID 172634592
N-[1-(dimethylamino)-1-oxopropan-2-yl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 174493993
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
4-N-[3-[(3-cyanophenyl)methoxy]phenyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 55765767
3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane
CID 178167710
3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid (CID 90805072) is 4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid is N#Cc1cccc(OCC(CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of 4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid?
The InChIKey is NCLSNLVIMPLRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c23-14-16-2-1-3-20(12-16)30-15-18(13-21(27)28)25-22(29)17-6-10-26(11-7-17)19-4-8-24-9-5-19/h1-5,8-9,12,17-18H,6-7,10-11,13,15H2,(H,25,29)(H,27,28).
What are the key properties of 4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid?
4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid has a molecular weight of 408.46 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 90805072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).