N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride

C18H28ClN3O2 — CID 119414689

IUPACN-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)NC(C(=O)N2CCCNCC2)C(C)C)c1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-13(2)16(18(23)21-10-5-8-19-9-11-21)20-17(22)15-7-4-6-14(3)12-15;/h4,6-7,12-13,16,19H,5,8-11H2,1-3H3,(H,20,22);1H
InChIKeyINWXSBLQQDBHPH-UHFFFAOYSA-N
MW353.89 g/mol
LogP1.99
Rot. Bonds4

About N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride

N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride (PubChem CID 119414689) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
PubChem CID119414689
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC NameN-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)NC(C(=O)N2CCCNCC2)C(C)C)c1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-13(2)16(18(23)21-10-5-8-19-9-11-21)20-17(22)15-7-4-6-14(3)12-15;/h4,6-7,12-13,16,19H,5,8-11H2,1-3H3,(H,20,22);1H
InChIKeyINWXSBLQQDBHPH-UHFFFAOYSA-N
XLogP1.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119418511
3-methyl-N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 51149588
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 119415508
N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31611312
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 24537442
3-methyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 47337226
4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide
CID 70822677
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 2109061
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 N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
The IUPAC name of N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride (CID 119414689) is N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
The canonical SMILES for N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride is Cc1cccc(C(=O)NC(C(=O)N2CCCNCC2)C(C)C)c1.Cl.
What is the InChIKey of N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
The InChIKey is INWXSBLQQDBHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-13(2)16(18(23)21-10-5-8-19-9-11-21)20-17(22)15-7-4-6-14(3)12-15;/h4,6-7,12-13,16,19H,5,8-11H2,1-3H3,(H,20,22);1H.
What are the key properties of N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride?
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 119414689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).