1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

C17H25Cl2N3O2 — CID 119747803

IUPAC1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-13(12-19-2)16(22)20-8-3-9-21(11-10-20)17(23)14-4-6-15(18)7-5-14;/h4-7,13,19H,3,8-12H2,1-2H3;1H
InChIKeyKIOAYTYJFCBYEL-UHFFFAOYSA-N
MW374.31 g/mol
LogP2.29
Rot. Bonds4

About 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride (PubChem CID 119747803) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
PubChem CID119747803
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC Name1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-13(12-19-2)16(22)20-8-3-9-21(11-10-20)17(23)14-4-6-15(18)7-5-14;/h4-7,13,19H,3,8-12H2,1-2H3;1H
InChIKeyKIOAYTYJFCBYEL-UHFFFAOYSA-N
XLogP2.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride with MolForge

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Related Compounds

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119704881
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119838984
2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738850
2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 119799627
2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738900
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119766137
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119747798
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119771177
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119673057

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride (CID 119747803) is 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is CNCC(C)C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The InChIKey is KIOAYTYJFCBYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2.ClH/c1-13(12-19-2)16(22)20-8-3-9-21(11-10-20)17(23)14-4-6-15(18)7-5-14;/h4-7,13,19H,3,8-12H2,1-2H3;1H.
What are the key properties of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride has a molecular weight of 374.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 119747803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).