4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride

C16H23Cl2N3O2 — CID 119471862

IUPAC4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride
SMILESCC1CNCCN1C(=O)CCCNC(=O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C16H22ClN3O2.ClH/c1-12-11-18-9-10-20(12)15(21)3-2-8-19-16(22)13-4-6-14(17)7-5-13;/h4-7,12,18H,2-3,8-11H2,1H3,(H,19,22);1H
InChIKeyPOOKQADRLCNRCK-UHFFFAOYSA-N
MW360.29 g/mol
LogP2.09
Rot. Bonds5

About 4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride

4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride (PubChem CID 119471862) has the molecular formula C16H23Cl2N3O2 and a molecular weight of 360.29 g/mol. Its IUPAC name is 4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride
PubChem CID119471862
Molecular FormulaC16H23Cl2N3O2
Molecular Weight360.29 g/mol
Exact Mass359.12
IUPAC Name4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride
SMILESCC1CNCCN1C(=O)CCCNC(=O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C16H22ClN3O2.ClH/c1-12-11-18-9-10-20(12)15(21)3-2-8-19-16(22)13-4-6-14(17)7-5-13;/h4-7,12,18H,2-3,8-11H2,1H3,(H,19,22);1H
InChIKeyPOOKQADRLCNRCK-UHFFFAOYSA-N
XLogP2.09
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119472846
N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide
CID 120658394
3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide
CID 119451983
4-chloro-N-[4-[methyl(pyrrolidin-3-yl)amino]-4-oxobutyl]benzamide;hydrochloride
CID 119552421
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride
CID 119411425
4-chloro-N-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]benzamide
CID 51318885
N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-chlorobenzamide
CID 120816986
4-chloro-N-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]-4-oxobutyl]benzamide
CID 48734491
5,5-dimethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 115273038

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride (CID 119471862) is 4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride is CC1CNCCN1C(=O)CCCNC(=O)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride?
The InChIKey is POOKQADRLCNRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2.ClH/c1-12-11-18-9-10-20(12)15(21)3-2-8-19-16(22)13-4-6-14(17)7-5-13;/h4-7,12,18H,2-3,8-11H2,1H3,(H,19,22);1H.
What are the key properties of 4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride?
4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride has a molecular weight of 360.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride is sourced from PubChem (CID 119471862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).