5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide

C29H38Cl3N5O — CID 174486191

IUPAC5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide
SMILESCc1cc(N/C(=N/C2CCCCC2)N2CC(C)NC(C)C2)c(Cl)cc1C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H38Cl3N5O/c1-18-13-27(26(32)15-24(18)28(38)33-12-11-21-9-10-22(30)14-25(21)31)36-29(35-23-7-5-4-6-8-23)37-16-19(2)34-20(3)17-37/h9-10,13-15,19-20,23,34H,4-8,11-12,16-17H2,1-3H3,(H,33,38)(H,35,36)
InChIKeyDETHVEYXFIIFRG-UHFFFAOYSA-N
MW579.02 g/mol
LogP6.71
Rot. Bonds6

About 5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide

5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide (PubChem CID 174486191) has the molecular formula C29H38Cl3N5O and a molecular weight of 579.02 g/mol. Its IUPAC name is 5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide
PubChem CID174486191
Molecular FormulaC29H38Cl3N5O
Molecular Weight579.02 g/mol
Exact Mass577.21
IUPAC Name5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide
SMILESCc1cc(N/C(=N/C2CCCCC2)N2CC(C)NC(C)C2)c(Cl)cc1C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H38Cl3N5O/c1-18-13-27(26(32)15-24(18)28(38)33-12-11-21-9-10-22(30)14-25(21)31)36-29(35-23-7-5-4-6-8-23)37-16-19(2)34-20(3)17-37/h9-10,13-15,19-20,23,34H,4-8,11-12,16-17H2,1-3H3,(H,33,38)(H,35,36)
InChIKeyDETHVEYXFIIFRG-UHFFFAOYSA-N
XLogP6.71
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.02
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 152769279
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide
CID 11455660
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(2,2-dimethylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide
CID 152769274
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide
CID 152769276
3-(4-chlorophenyl)-3-[4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]phenyl]propanamide
CID 68891505
N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide
CID 154147921
N-(5-tert-butyl-2-hydroxyphenyl)-N'-cyclohexyl-3,5-dimethylpiperazine-1-carboximidamide
CID 134099665
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dimethyl-3H-pyrrole-5-carboxamide
CID 73388057
N-[2-(2,4-dichlorophenyl)ethyl]-3-hydroxy-4-methylbenzamide
CID 29051396
N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide
CID 10152730
5-amino-2-chloro-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 29286863
N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpiperidine-2-carboxamide
CID 107067147

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide?
The IUPAC name of 5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide (CID 174486191) is 5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide?
The canonical SMILES for 5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide is Cc1cc(N/C(=N/C2CCCCC2)N2CC(C)NC(C)C2)c(Cl)cc1C(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide?
The InChIKey is DETHVEYXFIIFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl3N5O/c1-18-13-27(26(32)15-24(18)28(38)33-12-11-21-9-10-22(30)14-25(21)31)36-29(35-23-7-5-4-6-8-23)37-16-19(2)34-20(3)17-37/h9-10,13-15,19-20,23,34H,4-8,11-12,16-17H2,1-3H3,(H,33,38)(H,35,36).
What are the key properties of 5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide?
5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide has a molecular weight of 579.02 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide is sourced from PubChem (CID 174486191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).