4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride

C17H25Cl2N3O3 — CID 120590126

IUPAC4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H24ClN3O3.ClH/c1-24-15(12-19)11-16(22)20-7-2-8-21(10-9-20)17(23)13-3-5-14(18)6-4-13;/h3-6,15H,2,7-12,19H2,1H3;1H
InChIKeyIZOQHZPLNXADLM-UHFFFAOYSA-N
MW390.31 g/mol
LogP1.80
Rot. Bonds5

About 4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride

4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride (PubChem CID 120590126) has the molecular formula C17H25Cl2N3O3 and a molecular weight of 390.31 g/mol. Its IUPAC name is 4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride
PubChem CID120590126
Molecular FormulaC17H25Cl2N3O3
Molecular Weight390.31 g/mol
Exact Mass389.13
IUPAC Name4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H24ClN3O3.ClH/c1-24-15(12-19)11-16(22)20-7-2-8-21(10-9-20)17(23)13-3-5-14(18)6-4-13;/h3-6,15H,2,7-12,19H2,1H3;1H
InChIKeyIZOQHZPLNXADLM-UHFFFAOYSA-N
XLogP1.80
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride with MolForge

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Related Compounds

1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119950536
4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
CID 120590670
4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 120588663
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119747798
N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide
CID 136578938
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methoxybutanamide
CID 120596278
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119302744
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride (CID 120590126) is 4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride is COC(CN)CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride?
The InChIKey is IZOQHZPLNXADLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3.ClH/c1-24-15(12-19)11-16(22)20-7-2-8-21(10-9-20)17(23)13-3-5-14(18)6-4-13;/h3-6,15H,2,7-12,19H2,1H3;1H.
What are the key properties of 4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride?
4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride has a molecular weight of 390.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride is sourced from PubChem (CID 120590126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).