N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C21H23N3O2 — CID 818818

IUPACN-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(NC(=Cc1cccnc1)C(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C21H23N3O2/c25-20(18-10-4-3-5-11-18)23-19(15-17-9-8-12-22-16-17)21(26)24-13-6-1-2-7-14-24/h3-5,8-12,15-16H,1-2,6-7,13-14H2,(H,23,25)
InChIKeyNFQLTXKCJSBMTQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.26
Rot. Bonds4

About N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 818818) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
PubChem CID818818
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESO=C(NC(=Cc1cccnc1)C(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C21H23N3O2/c25-20(18-10-4-3-5-11-18)23-19(15-17-9-8-12-22-16-17)21(26)24-13-6-1-2-7-14-24/h3-5,8-12,15-16H,1-2,6-7,13-14H2,(H,23,25)
InChIKeyNFQLTXKCJSBMTQ-UHFFFAOYSA-N
XLogP3.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-oxo-3-piperidin-1-yl-1-pyridin-4-ylprop-1-en-2-yl)benzamide
CID 1110718
N-[(E)-3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 7303980
N-(3-oxo-1-pyridin-3-yl-3-pyrrolidin-1-ylprop-1-en-2-yl)furan-2-carboxamide
CID 2908322
N-[(Z)-3-[4-[(Z)-2-benzamido-3-phenylprop-2-enoyl]piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 92982413
4-methyl-N-[(Z)-3-morpholin-4-yl-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22301441
N-[1-(2-hydroxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3132884
2-chloro-N-(3-morpholin-4-yl-3-oxo-1-pyridin-3-ylprop-1-en-2-yl)benzamide
CID 3850864
N-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3090292
N-[(Z)-3-oxo-3-piperidin-1-yl-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2274262
N-[(Z)-3-morpholin-4-yl-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 6531421
N-[(Z)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 6537272
N-[3-(azepan-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 1100441

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 818818) is N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(NC(=Cc1cccnc1)C(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is NFQLTXKCJSBMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-20(18-10-4-3-5-11-18)23-19(15-17-9-8-12-22-16-17)21(26)24-13-6-1-2-7-14-24/h3-5,8-12,15-16H,1-2,6-7,13-14H2,(H,23,25).
What are the key properties of N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 349.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 818818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).