4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

C17H21N3O2 — CID 39959545

IUPAC4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCCN2CCCCCC2=O)cc1
InChIInChI=1S/C17H21N3O2/c18-13-14-6-8-15(9-7-14)17(22)19-10-4-12-20-11-3-1-2-5-16(20)21/h6-9H,1-5,10-12H2,(H,19,22)
InChIKeyUDADWYPHQOLEHI-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.08
Rot. Bonds5

About 4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (PubChem CID 39959545) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
PubChem CID39959545
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCCN2CCCCCC2=O)cc1
InChIInChI=1S/C17H21N3O2/c18-13-14-6-8-15(9-7-14)17(22)19-10-4-12-20-11-3-1-2-5-16(20)21/h6-9H,1-5,10-12H2,(H,19,22)
InChIKeyUDADWYPHQOLEHI-UHFFFAOYSA-N
XLogP2.08
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(3-piperidin-1-ylpropyl)benzamide
CID 11608750
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
CID 134025902
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 134046699
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
4-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 4789496
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
4-methylsulfinyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 86983246
2-(4-cyanophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 43010252
3-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
5-bromo-N-[3-(2-oxoazepan-1-yl)propyl]furan-3-carboxamide
CID 154835150

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The IUPAC name of 4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (CID 39959545) is 4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.
What is the SMILES notation for 4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The canonical SMILES for 4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is N#Cc1ccc(C(=O)NCCCN2CCCCCC2=O)cc1.
What is the InChIKey of 4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The InChIKey is UDADWYPHQOLEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c18-13-14-6-8-15(9-7-14)17(22)19-10-4-12-20-11-3-1-2-5-16(20)21/h6-9H,1-5,10-12H2,(H,19,22).
What are the key properties of 4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide has a molecular weight of 299.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is sourced from PubChem (CID 39959545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).