N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide

C17H25N3O2 — CID 110811324

IUPACN-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide
SMILESCCCC(=O)N1CCCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C17H25N3O2/c1-2-7-16(21)19-10-6-11-20(13-12-19)17(22)18-14-15-8-4-3-5-9-15/h3-5,8-9H,2,6-7,10-14H2,1H3,(H,18,22)
InChIKeyZRPITVWXROICSY-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.23
Rot. Bonds4

About N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide

N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide (PubChem CID 110811324) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide
PubChem CID110811324
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide
SMILESCCCC(=O)N1CCCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C17H25N3O2/c1-2-7-16(21)19-10-6-11-20(13-12-19)17(22)18-14-15-8-4-3-5-9-15/h3-5,8-9H,2,6-7,10-14H2,1H3,(H,18,22)
InChIKeyZRPITVWXROICSY-UHFFFAOYSA-N
XLogP2.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzylazonane-1-carboxamide
CID 130689649
N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 23881003
(3R)-N-benzyl-1-butanoyl-3-methylpiperidine-3-carboxamide
CID 93071246
N-benzyl-1-butanoyl-3-methylpiperidine-3-carboxamide
CID 53011171
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660
N-benzyl-4,4-dimethylazepane-1-carboxamide
CID 103713688
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
N-benzyl-4-(4-methoxybenzoyl)-1,4-diazepane-1-carboxamide
CID 23935697
N-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813034
N-benzyl-4-(2-propoxyethyl)piperazine-1-carboxamide
CID 119073232
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide (CID 110811324) is N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide is CCCC(=O)N1CCCN(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide?
The InChIKey is ZRPITVWXROICSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-2-7-16(21)19-10-6-11-20(13-12-19)17(22)18-14-15-8-4-3-5-9-15/h3-5,8-9H,2,6-7,10-14H2,1H3,(H,18,22).
What are the key properties of N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide?
N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).