N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide

C27H34N4O2 — CID 46395254

IUPACN-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide
SMILESCCCn1c(=O)c(-c2ccc(C(=O)NCCCN3CCCCCC3)cc2)nc2ccccc21
InChIInChI=1S/C27H34N4O2/c1-2-17-31-24-11-6-5-10-23(24)29-25(27(31)33)21-12-14-22(15-13-21)26(32)28-16-9-20-30-18-7-3-4-8-19-30/h5-6,10-15H,2-4,7-9,16-20H2,1H3,(H,28,32)
InChIKeyTZFKRWSTZDKBFY-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.47
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide

N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide (PubChem CID 46395254) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide
PubChem CID46395254
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide
SMILESCCCn1c(=O)c(-c2ccc(C(=O)NCCCN3CCCCCC3)cc2)nc2ccccc21
InChIInChI=1S/C27H34N4O2/c1-2-17-31-24-11-6-5-10-23(24)29-25(27(31)33)21-12-14-22(15-13-21)26(32)28-16-9-20-30-18-7-3-4-8-19-30/h5-6,10-15H,2-4,7-9,16-20H2,1H3,(H,28,32)
InChIKeyTZFKRWSTZDKBFY-UHFFFAOYSA-N
XLogP4.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide
CID 50838486
4-(3-oxo-4-propylquinoxalin-2-yl)-N-phenylbenzamide
CID 50838506
N-(4-acetamidophenyl)-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide
CID 50838498
4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 50838551
3-(3-methyl-2-oxoquinoxalin-1-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]propanamide
CID 46324456
4-fluoro-N-[5-(1-propylbenzimidazol-2-yl)pentyl]benzamide
CID 16991699
4-bromo-N-[5-(1-propylbenzimidazol-2-yl)pentyl]benzamide
CID 16991537
N-(2-methoxyethyl)-4-(3-oxo-4-propylpyrido[2,3-b]pyrazin-2-yl)benzamide
CID 46393924
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 92869686
N-(3-piperidin-1-ylpropyl)-1-propylindazole-3-carboxamide
CID 18969248
N-[(2R)-butan-2-yl]-4-[4-(2-methylpropyl)-3-oxoquinoxalin-2-yl]benzamide
CID 92898885
4-(6-oxo-1H-pyridazin-3-yl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 59406782

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide (CID 46395254) is N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide is CCCn1c(=O)c(-c2ccc(C(=O)NCCCN3CCCCCC3)cc2)nc2ccccc21.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide?
The InChIKey is TZFKRWSTZDKBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-2-17-31-24-11-6-5-10-23(24)29-25(27(31)33)21-12-14-22(15-13-21)26(32)28-16-9-20-30-18-7-3-4-8-19-30/h5-6,10-15H,2-4,7-9,16-20H2,1H3,(H,28,32).
What are the key properties of N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide?
N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide has a molecular weight of 446.60 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide is sourced from PubChem (CID 46395254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).