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

C27H35Cl2N5O — CID 11364326

IUPAC4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESC[C@H]1CN(/C(=N\C2CCCCC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C27H35Cl2N5O/c1-19-18-34(16-15-30-19)27(32-23-5-3-2-4-6-23)33-24-11-8-21(9-12-24)26(35)31-14-13-20-7-10-22(28)17-25(20)29/h7-12,17,19,23,30H,2-6,13-16,18H2,1H3,(H,31,35)(H,32,33)/t19-/m0/s1
InChIKeyPBZOSRKDAHPMMH-IBGZPJMESA-N
MW516.52 g/mol
LogP5.36
Rot. Bonds6

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

4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 11364326) has the molecular formula C27H35Cl2N5O and a molecular weight of 516.52 g/mol. Its IUPAC name is 4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID11364326
Molecular FormulaC27H35Cl2N5O
Molecular Weight516.52 g/mol
Exact Mass515.22
IUPAC Name4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESC[C@H]1CN(/C(=N\C2CCCCC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C27H35Cl2N5O/c1-19-18-34(16-15-30-19)27(32-23-5-3-2-4-6-23)33-24-11-8-21(9-12-24)26(35)31-14-13-20-7-10-22(28)17-25(20)29/h7-12,17,19,23,30H,2-6,13-16,18H2,1H3,(H,31,35)(H,32,33)/t19-/m0/s1
InChIKeyPBZOSRKDAHPMMH-IBGZPJMESA-N
XLogP5.36
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.36
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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Frequently Asked Questions

What is the IUPAC name of 4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 11364326) is 4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is C[C@H]1CN(/C(=N\C2CCCCC2)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)CCN1.
What is the InChIKey of 4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is PBZOSRKDAHPMMH-IBGZPJMESA-N. The full InChI is InChI=1S/C27H35Cl2N5O/c1-19-18-34(16-15-30-19)27(32-23-5-3-2-4-6-23)33-24-11-8-21(9-12-24)26(35)31-14-13-20-7-10-22(28)17-25(20)29/h7-12,17,19,23,30H,2-6,13-16,18H2,1H3,(H,31,35)(H,32,33)/t19-/m0/s1.
What are the key properties of 4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 516.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-cyclohexyl-C-[(3S)-3-methylpiperazin-1-yl]carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 11364326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).