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

C16H23Cl2N3O2 — CID 119703804

IUPAC1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C16H22ClN3O2.ClH/c1-18-7-3-6-15(21)19-8-10-20(11-9-19)16(22)13-4-2-5-14(17)12-13;/h2,4-5,12,18H,3,6-11H2,1H3;1H
InChIKeyGDGDUOGBCKHGIU-UHFFFAOYSA-N
MW360.29 g/mol
LogP2.05
Rot. Bonds5

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

1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride (PubChem CID 119703804) has the molecular formula C16H23Cl2N3O2 and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
PubChem CID119703804
Molecular FormulaC16H23Cl2N3O2
Molecular Weight360.29 g/mol
Exact Mass359.12
IUPAC Name1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C16H22ClN3O2.ClH/c1-18-7-3-6-15(21)19-8-10-20(11-9-19)16(22)13-4-2-5-14(17)12-13;/h2,4-5,12,18H,3,6-11H2,1H3;1H
InChIKeyGDGDUOGBCKHGIU-UHFFFAOYSA-N
XLogP2.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.05
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)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119747837
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
4-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120559709
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 78845795
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
4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
CID 60962937
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 33138783
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818383
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119747878

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride (CID 119703804) is 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride is CNCCCC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The InChIKey is GDGDUOGBCKHGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2.ClH/c1-18-7-3-6-15(21)19-8-10-20(11-9-19)16(22)13-4-2-5-14(17)12-13;/h2,4-5,12,18H,3,6-11H2,1H3;1H.
What are the key properties of 1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride has a molecular weight of 360.29 g/mol, XLogP of 2.05, 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)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride is sourced from PubChem (CID 119703804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).