3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide

C30H36Cl2N5O2+ — CID 163421344

IUPAC3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide
SMILESCN(C)CC[NH+]1CCN(c2ccc(C(=O)NCCc3ccccc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C30H35Cl2N5O2/c1-35(2)14-15-36-16-18-37(19-17-36)28-11-10-24(29(38)33-13-12-22-6-3-4-9-26(22)32)21-27(28)34-30(39)23-7-5-8-25(31)20-23/h3-11,20-21H,12-19H2,1-2H3,(H,33,38)(H,34,39)/p+1
InChIKeyAIRYGLYMGRNXLK-UHFFFAOYSA-O
MW569.56 g/mol
LogP3.48
Rot. Bonds10

About 3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide

3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide (PubChem CID 163421344) has the molecular formula C30H36Cl2N5O2+ and a molecular weight of 569.56 g/mol. Its IUPAC name is 3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide.

Molecular Properties

Compound Name3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide
PubChem CID163421344
Molecular FormulaC30H36Cl2N5O2+
Molecular Weight569.56 g/mol
Exact Mass568.22
IUPAC Name3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide
SMILESCN(C)CC[NH+]1CCN(c2ccc(C(=O)NCCc3ccccc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C30H35Cl2N5O2/c1-35(2)14-15-36-16-18-37(19-17-36)28-11-10-24(29(38)33-13-12-22-6-3-4-9-26(22)32)21-27(28)34-30(39)23-7-5-8-25(31)20-23/h3-11,20-21H,12-19H2,1-2H3,(H,33,38)(H,34,39)/p+1
InChIKeyAIRYGLYMGRNXLK-UHFFFAOYSA-O
XLogP3.48
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.56
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide
CID 59603733
N-[5-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 70986763
3-chloro-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide
CID 3480047
4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604934
4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053893
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 7491939
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605007
4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide
CID 142948719
3-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)benzamide
CID 5096755
3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285407
3-chloro-4-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 7473635
3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 68631283

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide?
The IUPAC name of 3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide (CID 163421344) is 3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide.
What is the SMILES notation for 3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide?
The canonical SMILES for 3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide is CN(C)CC[NH+]1CCN(c2ccc(C(=O)NCCc3ccccc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide?
The InChIKey is AIRYGLYMGRNXLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H35Cl2N5O2/c1-35(2)14-15-36-16-18-37(19-17-36)28-11-10-24(29(38)33-13-12-22-6-3-4-9-26(22)32)21-27(28)34-30(39)23-7-5-8-25(31)20-23/h3-11,20-21H,12-19H2,1-2H3,(H,33,38)(H,34,39)/p+1.
What are the key properties of 3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide?
3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide has a molecular weight of 569.56 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide is sourced from PubChem (CID 163421344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).