4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide

C22H29N3O2 — CID 90652688

IUPAC4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide
SMILESO=C(NCCCn1ccccc1=O)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C22H29N3O2/c26-21-8-3-6-16-25(21)17-7-13-23-22(27)20-11-9-19(10-12-20)18-24-14-4-1-2-5-15-24/h3,6,8-12,16H,1-2,4-5,7,13-15,17-18H2,(H,23,27)
InChIKeyDEINRNNUOVXTEM-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.04
Rot. Bonds7

About 4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide

4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide (PubChem CID 90652688) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide
PubChem CID90652688
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide
SMILESO=C(NCCCn1ccccc1=O)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C22H29N3O2/c26-21-8-3-6-16-25(21)17-7-13-23-22(27)20-11-9-19(10-12-20)18-24-14-4-1-2-5-15-24/h3,6,8-12,16H,1-2,4-5,7,13-15,17-18H2,(H,23,27)
InChIKeyDEINRNNUOVXTEM-UHFFFAOYSA-N
XLogP3.04
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411199
N-[3-(N-methylanilino)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 17422605
N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 50971729
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394502
4-(azepan-1-ylmethyl)-N-propylbenzamide
CID 43924202
N-[3-(dimethylamino)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 41455697
N-[3-(4-fluorophenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 46773438
N-(3-piperidin-1-ylpropyl)-4-pyrrol-1-ylbenzamide
CID 11630984
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
N-[2-(2-oxoimidazolidin-1-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 118795910
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022373
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022375

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide (CID 90652688) is 4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide is O=C(NCCCn1ccccc1=O)c1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide?
The InChIKey is DEINRNNUOVXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c26-21-8-3-6-16-25(21)17-7-13-23-22(27)20-11-9-19(10-12-20)18-24-14-4-1-2-5-15-24/h3,6,8-12,16H,1-2,4-5,7,13-15,17-18H2,(H,23,27).
What are the key properties of 4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide?
4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide has a molecular weight of 367.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[3-(2-oxo-1-pyridinyl)propyl]benzamide is sourced from PubChem (CID 90652688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).