2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide

C17H24ClN3O2 — CID 119415950

IUPAC2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCNCC1
InChIInChI=1S/C17H24ClN3O2/c1-12(2)15(17(23)21-10-5-8-19-9-11-21)20-16(22)13-6-3-4-7-14(13)18/h3-4,6-7,12,15,19H,5,8-11H2,1-2H3,(H,20,22)
InChIKeyOSFLMEFWXSHOPP-UHFFFAOYSA-N
MW337.85 g/mol
LogP1.92
Rot. Bonds4

About 2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 119415950) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID119415950
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCNCC1
InChIInChI=1S/C17H24ClN3O2/c1-12(2)15(17(23)21-10-5-8-19-9-11-21)20-16(22)13-6-3-4-7-14(13)18/h3-4,6-7,12,15,19H,5,8-11H2,1-2H3,(H,20,22)
InChIKeyOSFLMEFWXSHOPP-UHFFFAOYSA-N
XLogP1.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 119415508
2,3-dichloro-N-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]benzamide
CID 119418007
4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119418511
2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 87029935
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251591
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
2-chloro-N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55721102
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007
2-chloro-N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119544388
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 119594366
4-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119414074

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide (CID 119415950) is 2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCCNCC1.
What is the InChIKey of 2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is OSFLMEFWXSHOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-12(2)15(17(23)21-10-5-8-19-9-11-21)20-16(22)13-6-3-4-7-14(13)18/h3-4,6-7,12,15,19H,5,8-11H2,1-2H3,(H,20,22).
What are the key properties of 2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 337.85 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 119415950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).