4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide

C25H32N2O3 — CID 56835672

IUPAC4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC2CCCCN(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C25H32N2O3/c1-3-4-17-30-22-14-12-21(13-15-22)24(28)26-23-7-5-6-16-27(25(23)29)18-20-10-8-19(2)9-11-20/h8-15,23H,3-7,16-18H2,1-2H3,(H,26,28)
InChIKeyLROQQBRPTIYBJW-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.49
Rot. Bonds8

About 4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide

4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide (PubChem CID 56835672) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide
PubChem CID56835672
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC2CCCCN(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C25H32N2O3/c1-3-4-17-30-22-14-12-21(13-15-22)24(28)26-23-7-5-6-16-27(25(23)29)18-20-10-8-19(2)9-11-20/h8-15,23H,3-7,16-18H2,1-2H3,(H,26,28)
InChIKeyLROQQBRPTIYBJW-UHFFFAOYSA-N
XLogP4.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.49
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

N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide
CID 53488317
4-decoxy-N-[(1R)-2-oxocyclopentyl]benzamide
CID 58413561
N-(2-oxo-1-pentylazepan-3-yl)naphthalene-2-carboxamide
CID 56643327
4-butoxy-N-cyclobutylbenzamide
CID 71449411
4-[(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)methyl]-N-[(4-propoxyphenyl)methyl]benzamide
CID 20907983
1-(3-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]urea
CID 56835679
3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91890551
N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide
CID 87870078
4-butoxy-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7547181
N-cyclohexyl-4-propoxybenzamide
CID 4938429
4-(dimethylamino)-N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide
CID 56835635
N-(1-benzyl-2-oxopiperidin-3-yl)-5-methyl-1,3-oxazole-4-carboxamide
CID 84592310

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide?
The IUPAC name of 4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide (CID 56835672) is 4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide is CCCCOc1ccc(C(=O)NC2CCCCN(Cc3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide?
The InChIKey is LROQQBRPTIYBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-4-17-30-22-14-12-21(13-15-22)24(28)26-23-7-5-6-16-27(25(23)29)18-20-10-8-19(2)9-11-20/h8-15,23H,3-7,16-18H2,1-2H3,(H,26,28).
What are the key properties of 4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide?
4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide has a molecular weight of 408.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide is sourced from PubChem (CID 56835672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).