4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid

C17H21N3O4 — CID 122021250

IUPAC4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid
SMILESN#Cc1ccc(OC2CCN(C(=O)NCCCC(=O)O)CC2)cc1
InChIInChI=1S/C17H21N3O4/c18-12-13-3-5-14(6-4-13)24-15-7-10-20(11-8-15)17(23)19-9-1-2-16(21)22/h3-6,15H,1-2,7-11H2,(H,19,23)(H,21,22)
InChIKeyXORNQNGEOQWCMI-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.98
Rot. Bonds6

About 4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid

4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 122021250) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID122021250
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid
SMILESN#Cc1ccc(OC2CCN(C(=O)NCCCC(=O)O)CC2)cc1
InChIInChI=1S/C17H21N3O4/c18-12-13-3-5-14(6-4-13)24-15-7-10-20(11-8-15)17(23)19-9-1-2-16(21)22/h3-6,15H,1-2,7-11H2,(H,19,23)(H,21,22)
InChIKeyXORNQNGEOQWCMI-UHFFFAOYSA-N
XLogP1.98
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(4-cyanophenoxy)azetidine-1-carbonyl]amino]butanoic acid
CID 122022820
4-[4-(4-cyanophenoxy)cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224929
4-[4-(1-acetylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 24732829
(3R)-N-[2-(4-cyanophenoxy)ethyl]-3-methylpyrrolidine-1-carboxamide
CID 97023654
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
4-[1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-4-yl]oxybenzonitrile
CID 95907426
4-[[4-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 122022013
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993
4-[[4-[(3,4-dichlorophenyl)methoxy]piperidine-1-carbonyl]amino]butanoic acid
CID 122022190
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119171028
4-[1-[(2S)-2-(dimethylamino)pentanoyl]piperidin-4-yl]oxybenzonitrile
CID 97250074

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid (CID 122021250) is 4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid is N#Cc1ccc(OC2CCN(C(=O)NCCCC(=O)O)CC2)cc1.
What is the InChIKey of 4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is XORNQNGEOQWCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c18-12-13-3-5-14(6-4-13)24-15-7-10-20(11-8-15)17(23)19-9-1-2-16(21)22/h3-6,15H,1-2,7-11H2,(H,19,23)(H,21,22).
What are the key properties of 4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid?
4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyanophenoxy)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).