4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C29H30Cl2F2N4O — CID 11295934

IUPAC4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/Cc2cc(F)cc(F)c2)NC2CCCCC2)cc1
InChIInChI=1S/C29H30Cl2F2N4O/c30-22-9-6-20(27(31)16-22)12-13-34-28(38)21-7-10-26(11-8-21)37-29(36-25-4-2-1-3-5-25)35-18-19-14-23(32)17-24(33)15-19/h6-11,14-17,25H,1-5,12-13,18H2,(H,34,38)(H2,35,36,37)
InChIKeyNCVUUCYJZPFVEV-UHFFFAOYSA-N
MW559.49 g/mol
LogP7.13
Rot. Bonds8

About 4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 11295934) has the molecular formula C29H30Cl2F2N4O and a molecular weight of 559.49 g/mol. Its IUPAC name is 4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID11295934
Molecular FormulaC29H30Cl2F2N4O
Molecular Weight559.49 g/mol
Exact Mass558.18
IUPAC Name4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/Cc2cc(F)cc(F)c2)NC2CCCCC2)cc1
InChIInChI=1S/C29H30Cl2F2N4O/c30-22-9-6-20(27(31)16-22)12-13-34-28(38)21-7-10-26(11-8-21)37-29(36-25-4-2-1-3-5-25)35-18-19-14-23(32)17-24(33)15-19/h6-11,14-17,25H,1-5,12-13,18H2,(H,34,38)(H2,35,36,37)
InChIKeyNCVUUCYJZPFVEV-UHFFFAOYSA-N
XLogP7.13
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 11295934) is 4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/Cc2cc(F)cc(F)c2)NC2CCCCC2)cc1.
What is the InChIKey of 4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is NCVUUCYJZPFVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F2N4O/c30-22-9-6-20(27(31)16-22)12-13-34-28(38)21-7-10-26(11-8-21)37-29(36-25-4-2-1-3-5-25)35-18-19-14-23(32)17-24(33)15-19/h6-11,14-17,25H,1-5,12-13,18H2,(H,34,38)(H2,35,36,37).
What are the key properties of 4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 559.49 g/mol, XLogP of 7.13, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 11295934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).