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

C18H28ClN3O3 — CID 119416007

IUPACN-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NC(C(=O)N2CCCNCC2)C(C)C)cc1.Cl
InChIInChI=1S/C18H27N3O3.ClH/c1-13(2)16(18(23)21-11-4-9-19-10-12-21)20-17(22)14-5-7-15(24-3)8-6-14;/h5-8,13,16,19H,4,9-12H2,1-3H3,(H,20,22);1H
InChIKeyXKJWYDUZERATAF-UHFFFAOYSA-N
MW369.89 g/mol
LogP1.69
Rot. Bonds5

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

N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride (PubChem CID 119416007) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
PubChem CID119416007
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC NameN-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NC(C(=O)N2CCCNCC2)C(C)C)cc1.Cl
InChIInChI=1S/C18H27N3O3.ClH/c1-13(2)16(18(23)21-11-4-9-19-10-12-21)20-17(22)14-5-7-15(24-3)8-6-14;/h5-8,13,16,19H,4,9-12H2,1-3H3,(H,20,22);1H
InChIKeyXKJWYDUZERATAF-UHFFFAOYSA-N
XLogP1.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119418511
4-ethoxy-N-(3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl)benzamide
CID 119403546
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
4-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119414074
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 119415508
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 40742327
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
N-[(2S)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7765651
2-[(4-methoxybenzoyl)amino]-N-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)benzamide
CID 2868109
4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119392270
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride?
The IUPAC name of N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride (CID 119416007) is N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride.
What is the SMILES notation for N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride?
The canonical SMILES for N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride is COc1ccc(C(=O)NC(C(=O)N2CCCNCC2)C(C)C)cc1.Cl.
What is the InChIKey of N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride?
The InChIKey is XKJWYDUZERATAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.ClH/c1-13(2)16(18(23)21-11-4-9-19-10-12-21)20-17(22)14-5-7-15(24-3)8-6-14;/h5-8,13,16,19H,4,9-12H2,1-3H3,(H,20,22);1H.
What are the key properties of N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride?
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride has a molecular weight of 369.89 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-4-methoxybenzamide;hydrochloride is sourced from PubChem (CID 119416007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).