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

C17H25Cl2N3O2 — CID 119747837

IUPAC1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-19-8-3-7-16(22)20-9-4-10-21(12-11-20)17(23)14-5-2-6-15(18)13-14;/h2,5-6,13,19H,3-4,7-12H2,1H3;1H
InChIKeySXUITWOQNCNIBW-UHFFFAOYSA-N
MW374.31 g/mol
LogP2.44
Rot. Bonds5

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

1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride (PubChem CID 119747837) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride
PubChem CID119747837
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC Name1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-19-8-3-7-16(22)20-9-4-10-21(12-11-20)17(23)14-5-2-6-15(18)13-14;/h2,5-6,13,19H,3-4,7-12H2,1H3;1H
InChIKeySXUITWOQNCNIBW-UHFFFAOYSA-N
XLogP2.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119703804
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119747878
4-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120559709
4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811621
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 78845795
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119720775
(3-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248550

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride (CID 119747837) is 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride is CNCCCC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The InChIKey is SXUITWOQNCNIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2.ClH/c1-19-8-3-7-16(22)20-9-4-10-21(12-11-20)17(23)14-5-2-6-15(18)13-14;/h2,5-6,13,19H,3-4,7-12H2,1H3;1H.
What are the key properties of 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride has a molecular weight of 374.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride is sourced from PubChem (CID 119747837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).