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

C18H28ClN3O2 — CID 119415508

IUPACN-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
SMILESCc1ccccc1C(=O)NC(C(=O)N1CCCNCC1)C(C)C.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-13(2)16(18(23)21-11-6-9-19-10-12-21)20-17(22)15-8-5-4-7-14(15)3;/h4-5,7-8,13,16,19H,6,9-12H2,1-3H3,(H,20,22);1H
InChIKeyXIBKMHNCDOTNRE-UHFFFAOYSA-N
MW353.89 g/mol
LogP1.99
Rot. Bonds4

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

N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride (PubChem CID 119415508) 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]-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
PubChem CID119415508
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC NameN-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
SMILESCc1ccccc1C(=O)NC(C(=O)N1CCCNCC1)C(C)C.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-13(2)16(18(23)21-11-6-9-19-10-12-21)20-17(22)15-8-5-4-7-14(15)3;/h4-5,7-8,13,16,19H,6,9-12H2,1-3H3,(H,20,22);1H
InChIKeyXIBKMHNCDOTNRE-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

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Related Compounds

2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119418511
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007
2-methyl-N-(4-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl)benzamide
CID 119402573
2-methyl-N-[3-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 119489416
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
methyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78779880
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9041454
ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 120820317
4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide
CID 70822677

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride?
The IUPAC name of N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride (CID 119415508) is N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride?
The canonical SMILES for N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride is Cc1ccccc1C(=O)NC(C(=O)N1CCCNCC1)C(C)C.Cl.
What is the InChIKey of N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride?
The InChIKey is XIBKMHNCDOTNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-13(2)16(18(23)21-11-6-9-19-10-12-21)20-17(22)15-8-5-4-7-14(15)3;/h4-5,7-8,13,16,19H,6,9-12H2,1-3H3,(H,20,22);1H.
What are the key properties of N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride?
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-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]-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 119415508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).