4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C31H43Cl2N5O — CID 152769279

IUPAC4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESC[C@H]1CN(/C(=N\C2CCC(C(C)(C)C)CC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C31H43Cl2N5O/c1-21-20-38(18-17-34-21)30(37-27-13-8-24(9-14-27)31(2,3)4)36-26-11-6-23(7-12-26)29(39)35-16-15-22-5-10-25(32)19-28(22)33/h5-7,10-12,19,21,24,27,34H,8-9,13-18,20H2,1-4H3,(H,35,39)(H,36,37)/t21-,24?,27?/m0/s1
InChIKeyUSWHHDMNIBDTSL-VVJOPDHISA-N
MW572.63 g/mol
LogP6.63
Rot. Bonds6

About 4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 152769279) has the molecular formula C31H43Cl2N5O and a molecular weight of 572.63 g/mol. Its IUPAC name is 4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID152769279
Molecular FormulaC31H43Cl2N5O
Molecular Weight572.63 g/mol
Exact Mass571.28
IUPAC Name4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESC[C@H]1CN(/C(=N\C2CCC(C(C)(C)C)CC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C31H43Cl2N5O/c1-21-20-38(18-17-34-21)30(37-27-13-8-24(9-14-27)31(2,3)4)36-26-11-6-23(7-12-26)29(39)35-16-15-22-5-10-25(32)19-28(22)33/h5-7,10-12,19,21,24,27,34H,8-9,13-18,20H2,1-4H3,(H,35,39)(H,36,37)/t21-,24?,27?/m0/s1
InChIKeyUSWHHDMNIBDTSL-VVJOPDHISA-N
XLogP6.63
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 56.63
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

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
5-chloro-4-[[N-cyclohexyl-C-(3,5-dimethylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylbenzamide
CID 174486191
N-[2-(2,4-dichlorophenyl)ethyl]-3-methoxy-4-[[1-[(3S)-3-methylpiperazin-1-yl]-2-piperidin-2-ylethenyl]amino]benzamide
CID 154147921
N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide
CID 10152730
3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide
CID 68956025
(3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide
CID 142979314
N-[2-(2,4-dichlorophenyl)ethyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 112838213
3-(2,4-dichlorophenyl)-3-[4-[[N-[(1R,2R)-2-methylcyclohexyl]-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]phenyl]propanamide
CID 68892451
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 58708246
N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpyrrolidine-2-carboxamide
CID 102777056

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 152769279) is 4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is C[C@H]1CN(/C(=N\C2CCC(C(C)(C)C)CC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1.
What is the InChIKey of 4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is USWHHDMNIBDTSL-VVJOPDHISA-N. The full InChI is InChI=1S/C31H43Cl2N5O/c1-21-20-38(18-17-34-21)30(37-27-13-8-24(9-14-27)31(2,3)4)36-26-11-6-23(7-12-26)29(39)35-16-15-22-5-10-25(32)19-28(22)33/h5-7,10-12,19,21,24,27,34H,8-9,13-18,20H2,1-4H3,(H,35,39)(H,36,37)/t21-,24?,27?/m0/s1.
What are the key properties of 4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 572.63 g/mol, XLogP of 6.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 152769279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).