4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride

C25H33Cl3N4O3 — CID 18536244

IUPAC4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride
SMILESCC(c1ccc(Cl)cc1)N1CCN(CCNC(=O)c2ccc(Cl)cc2OCC(=O)N(C)C)CC1.Cl
InChIInChI=1S/C25H32Cl2N4O3.ClH/c1-18(19-4-6-20(26)7-5-19)31-14-12-30(13-15-31)11-10-28-25(33)22-9-8-21(27)16-23(22)34-17-24(32)29(2)3;/h4-9,16,18H,10-15,17H2,1-3H3,(H,28,33);1H
InChIKeyLATMGCHXLPVKHU-UHFFFAOYSA-N
MW543.92 g/mol
LogP3.99
Rot. Bonds9

About 4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride

4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride (PubChem CID 18536244) has the molecular formula C25H33Cl3N4O3 and a molecular weight of 543.92 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride
PubChem CID18536244
Molecular FormulaC25H33Cl3N4O3
Molecular Weight543.92 g/mol
Exact Mass542.16
IUPAC Name4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride
SMILESCC(c1ccc(Cl)cc1)N1CCN(CCNC(=O)c2ccc(Cl)cc2OCC(=O)N(C)C)CC1.Cl
InChIInChI=1S/C25H32Cl2N4O3.ClH/c1-18(19-4-6-20(26)7-5-19)31-14-12-30(13-15-31)11-10-28-25(33)22-9-8-21(27)16-23(22)34-17-24(32)29(2)3;/h4-9,16,18H,10-15,17H2,1-3H3,(H,28,33);1H
InChIKeyLATMGCHXLPVKHU-UHFFFAOYSA-N
XLogP3.99
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.92
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzamide
CID 18536221
4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 18536218
4-chloro-N-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride
CID 22322261
4-chloro-2-ethoxy-N-[3-(4-hydroxypiperidin-1-yl)propyl]benzamide
CID 110007287
methyl 2-[[2-[5-chloro-2-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethylcarbamoyl]phenoxy]acetyl]amino]acetate
CID 18536224
3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65055428
2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide
CID 124851587
3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982893
3-[(4-chloro-2-ethoxybenzoyl)amino]propanoic acid
CID 120515164
4-chloro-2-fluoro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445404
5-chloro-N-(2-piperazin-1-ylethyl)-2-propoxybenzamide
CID 119445271
1-[1-(4-chlorophenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
CID 71991602

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride (CID 18536244) is 4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride is CC(c1ccc(Cl)cc1)N1CCN(CCNC(=O)c2ccc(Cl)cc2OCC(=O)N(C)C)CC1.Cl.
What is the InChIKey of 4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride?
The InChIKey is LATMGCHXLPVKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N4O3.ClH/c1-18(19-4-6-20(26)7-5-19)31-14-12-30(13-15-31)11-10-28-25(33)22-9-8-21(27)16-23(22)34-17-24(32)29(2)3;/h4-9,16,18H,10-15,17H2,1-3H3,(H,28,33);1H.
What are the key properties of 4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride?
4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride has a molecular weight of 543.92 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]ethyl]-2-[2-(dimethylamino)-2-oxoethoxy]benzamide;hydrochloride is sourced from PubChem (CID 18536244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).