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

C31H41Cl2N5O — CID 11365127

IUPAC4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C31H41Cl2N5O/c32-25-11-8-23(29(33)22-25)14-17-34-30(39)24-9-12-27(13-10-24)36-31(35-26-6-2-1-3-7-26)38-20-15-28(16-21-38)37-18-4-5-19-37/h8-13,22,26,28H,1-7,14-21H2,(H,34,39)(H,35,36)
InChIKeyXLMHZNWBXAHDDE-UHFFFAOYSA-N
MW570.61 g/mol
LogP6.63
Rot. Bonds7

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

4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 11365127) has the molecular formula C31H41Cl2N5O and a molecular weight of 570.61 g/mol. Its IUPAC name is 4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID11365127
Molecular FormulaC31H41Cl2N5O
Molecular Weight570.61 g/mol
Exact Mass569.27
IUPAC Name4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C31H41Cl2N5O/c32-25-11-8-23(29(33)22-25)14-17-34-30(39)24-9-12-27(13-10-24)36-31(35-26-6-2-1-3-7-26)38-20-15-28(16-21-38)37-18-4-5-19-37/h8-13,22,26,28H,1-7,14-21H2,(H,34,39)(H,35,36)
InChIKeyXLMHZNWBXAHDDE-UHFFFAOYSA-N
XLogP6.63
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 56.63
H-Bond Donors ≤ 52
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-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 11365127) is 4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCC(N3CCCC3)CC2)cc1.
What is the InChIKey of 4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is XLMHZNWBXAHDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Cl2N5O/c32-25-11-8-23(29(33)22-25)14-17-34-30(39)24-9-12-27(13-10-24)36-31(35-26-6-2-1-3-7-26)38-20-15-28(16-21-38)37-18-4-5-19-37/h8-13,22,26,28H,1-7,14-21H2,(H,34,39)(H,35,36).
What are the key properties of 4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 570.61 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-cyclohexyl-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 11365127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).