N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide

C16H23N3O2 — CID 119418551

IUPACN-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide
SMILESO=C(NCCCC(=O)N1CCCNCC1)c1ccccc1
InChIInChI=1S/C16H23N3O2/c20-15(19-12-5-9-17-11-13-19)8-4-10-18-16(21)14-6-2-1-3-7-14/h1-3,6-7,17H,4-5,8-13H2,(H,18,21)
InChIKeyQIEDEUHJGGBWAN-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.02
Rot. Bonds5

About N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide

N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide (PubChem CID 119418551) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide
PubChem CID119418551
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide
SMILESO=C(NCCCC(=O)N1CCCNCC1)c1ccccc1
InChIInChI=1S/C16H23N3O2/c20-15(19-12-5-9-17-11-13-19)8-4-10-18-16(21)14-6-2-1-3-7-14/h1-3,6-7,17H,4-5,8-13H2,(H,18,21)
InChIKeyQIEDEUHJGGBWAN-UHFFFAOYSA-N
XLogP1.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 17154515
N-[4-(4-benzamidopiperidin-1-yl)-4-oxobutyl]benzamide
CID 34423868
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
N-[2-(2-oxo-2-piperazin-1-ylethoxy)ethyl]benzamide
CID 166586198
N-[4-oxo-4-(3-piperazin-1-ylpropylamino)butyl]benzamide
CID 119394389
4-benzoyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 18157014
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119416755
N-[4-oxo-4-[4-(2-phenylethyl)piperazin-1-yl]butyl]benzamide
CID 31952128
N-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]benzamide
CID 111561014
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 28709214
1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one
CID 60842229
N-[4-[3-(methylaminomethyl)piperidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
CID 119398775

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide?
The IUPAC name of N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide (CID 119418551) is N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide is O=C(NCCCC(=O)N1CCCNCC1)c1ccccc1.
What is the InChIKey of N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide?
The InChIKey is QIEDEUHJGGBWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c20-15(19-12-5-9-17-11-13-19)8-4-10-18-16(21)14-6-2-1-3-7-14/h1-3,6-7,17H,4-5,8-13H2,(H,18,21).
What are the key properties of N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide?
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide has a molecular weight of 289.38 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide is sourced from PubChem (CID 119418551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).