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

C27H33Cl2F2N5O — CID 11455660

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide
SMILESC[C@H]1CN(/C(=N\C2CCC(F)(F)CC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C27H33Cl2F2N5O/c1-18-17-36(15-14-32-18)26(35-23-8-11-27(30,31)12-9-23)34-22-6-3-20(4-7-22)25(37)33-13-10-19-2-5-21(28)16-24(19)29/h2-7,16,18,23,32H,8-15,17H2,1H3,(H,33,37)(H,34,35)/t18-/m0/s1
InChIKeyZHBKUMHQVVLFSS-SFHVURJKSA-N
MW552.50 g/mol
LogP5.61
Rot. Bonds6

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

N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide (PubChem CID 11455660) has the molecular formula C27H33Cl2F2N5O and a molecular weight of 552.50 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide
PubChem CID11455660
Molecular FormulaC27H33Cl2F2N5O
Molecular Weight552.50 g/mol
Exact Mass551.20
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide
SMILESC[C@H]1CN(/C(=N\C2CCC(F)(F)CC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C27H33Cl2F2N5O/c1-18-17-36(15-14-32-18)26(35-23-8-11-27(30,31)12-9-23)34-22-6-3-20(4-7-22)25(37)33-13-10-19-2-5-21(28)16-24(19)29/h2-7,16,18,23,32H,8-15,17H2,1H3,(H,33,37)(H,34,35)/t18-/m0/s1
InChIKeyZHBKUMHQVVLFSS-SFHVURJKSA-N
XLogP5.61
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 55.61
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-(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
3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(4-oxocyclohexyl)carbonimidoyl]amino]phenyl]propanamide
CID 68956025
N-[4-[[N'-cyclohexyl-N-(3-methylpiperazin-1-yl)carbamimidoyl]amino]phenyl]-3-(2,4-dichlorophenyl)propanamide
CID 10152730
4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 24848936
(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]-3-methylpyrrolidine-2-carboxamide
CID 102777056
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide (CID 11455660) is N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide is C[C@H]1CN(/C(=N\C2CCC(F)(F)CC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide?
The InChIKey is ZHBKUMHQVVLFSS-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33Cl2F2N5O/c1-18-17-36(15-14-32-18)26(35-23-8-11-27(30,31)12-9-23)34-22-6-3-20(4-7-22)25(37)33-13-10-19-2-5-21(28)16-24(19)29/h2-7,16,18,23,32H,8-15,17H2,1H3,(H,33,37)(H,34,35)/t18-/m0/s1.
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide?
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide has a molecular weight of 552.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[N-(4,4-difluorocyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]benzamide is sourced from PubChem (CID 11455660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).