4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C30H35Cl2N7O — CID 11410616

IUPAC4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C30H35Cl2N7O/c31-24-10-7-22(27(32)21-24)13-16-33-28(40)23-8-11-26(12-9-23)37-30(36-25-5-2-1-3-6-25)39-19-17-38(18-20-39)29-34-14-4-15-35-29/h4,7-12,14-15,21,25H,1-3,5-6,13,16-20H2,(H,33,40)(H,36,37)
InChIKeyDLSWARUAQKVVQG-UHFFFAOYSA-N
MW580.56 g/mol
LogP5.68
Rot. Bonds7

About 4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 11410616) has the molecular formula C30H35Cl2N7O and a molecular weight of 580.56 g/mol. Its IUPAC name is 4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID11410616
Molecular FormulaC30H35Cl2N7O
Molecular Weight580.56 g/mol
Exact Mass579.23
IUPAC Name4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C30H35Cl2N7O/c31-24-10-7-22(27(32)21-24)13-16-33-28(40)23-8-11-26(12-9-23)37-30(36-25-5-2-1-3-6-25)39-19-17-38(18-20-39)29-34-14-4-15-35-29/h4,7-12,14-15,21,25H,1-3,5-6,13,16-20H2,(H,33,40)(H,36,37)
InChIKeyDLSWARUAQKVVQG-UHFFFAOYSA-N
XLogP5.68
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 11410616) is 4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is DLSWARUAQKVVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N7O/c31-24-10-7-22(27(32)21-24)13-16-33-28(40)23-8-11-26(12-9-23)37-30(36-25-5-2-1-3-6-25)39-19-17-38(18-20-39)29-34-14-4-15-35-29/h4,7-12,14-15,21,25H,1-3,5-6,13,16-20H2,(H,33,40)(H,36,37).
What are the key properties of 4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 580.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-cyclohexyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 11410616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).