N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide

C30H41Cl2N5O — CID 152769276

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide
SMILESCC1CC(/N=C(\Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)N2CCN[C@@H](C)C2)CC(C)(C)C1
InChIInChI=1S/C30H41Cl2N5O/c1-20-15-26(18-30(3,4)17-20)36-29(37-14-13-33-21(2)19-37)35-25-9-6-23(7-10-25)28(38)34-12-11-22-5-8-24(31)16-27(22)32/h5-10,16,20-21,26,33H,11-15,17-19H2,1-4H3,(H,34,38)(H,35,36)/t20?,21-,26?/m0/s1
InChIKeyUQJRDUGEGYXZSG-WRDKKKNXSA-N
MW558.60 g/mol
LogP6.24
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide

N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide (PubChem CID 152769276) has the molecular formula C30H41Cl2N5O and a molecular weight of 558.60 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide
PubChem CID152769276
Molecular FormulaC30H41Cl2N5O
Molecular Weight558.60 g/mol
Exact Mass557.27
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide
SMILESCC1CC(/N=C(\Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)N2CCN[C@@H](C)C2)CC(C)(C)C1
InChIInChI=1S/C30H41Cl2N5O/c1-20-15-26(18-30(3,4)17-20)36-29(37-14-13-33-21(2)19-37)35-25-9-6-23(7-10-25)28(38)34-12-11-22-5-8-24(31)16-27(22)32/h5-10,16,20-21,26,33H,11-15,17-19H2,1-4H3,(H,34,38)(H,35,36)/t20?,21-,26?/m0/s1
InChIKeyUQJRDUGEGYXZSG-WRDKKKNXSA-N
XLogP6.24
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 56.24
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'}

Analyze N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-[[N-(4-tert-butylcyclohexyl)-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
CID 152769279
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
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
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
(3R)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-(2,6-dimethylphenyl)-3-methylpiperazine-1-carboximidamide
CID 142979314
N-[2-[1-(2,4-dichlorophenyl)-3-hydroxypropan-2-yl]-1,3-dioxoisoindol-5-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
CID 22284991
N-[2-(2,4-dichlorophenyl)ethyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 112838213
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide (CID 152769276) is N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide is CC1CC(/N=C(\Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)N2CCN[C@@H](C)C2)CC(C)(C)C1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide?
The InChIKey is UQJRDUGEGYXZSG-WRDKKKNXSA-N. The full InChI is InChI=1S/C30H41Cl2N5O/c1-20-15-26(18-30(3,4)17-20)36-29(37-14-13-33-21(2)19-37)35-25-9-6-23(7-10-25)28(38)34-12-11-22-5-8-24(31)16-27(22)32/h5-10,16,20-21,26,33H,11-15,17-19H2,1-4H3,(H,34,38)(H,35,36)/t20?,21-,26?/m0/s1.
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide?
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide has a molecular weight of 558.60 g/mol, XLogP of 6.24, 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-[[C-[(3S)-3-methylpiperazin-1-yl]-N-(3,3,5-trimethylcyclohexyl)carbonimidoyl]amino]benzamide is sourced from PubChem (CID 152769276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).