ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate

C24H26F4N4O3 — CID 67966843

IUPACethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(N/C(=N/Cc2ccc(F)c(F)c2)NC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H26F4N4O3/c1-2-35-24(34)31-17-7-5-16(6-8-17)30-23(29-13-14-3-9-18(25)20(27)11-14)32-22(33)15-4-10-19(26)21(28)12-15/h3-4,9-12,16-17H,2,5-8,13H2,1H3,(H,31,34)(H2,29,30,32,33)
InChIKeyWSBSCJGYCWKPOV-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.18
Rot. Bonds6

About ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate

ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate (PubChem CID 67966843) has the molecular formula C24H26F4N4O3 and a molecular weight of 494.49 g/mol. Its IUPAC name is ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
PubChem CID67966843
Molecular FormulaC24H26F4N4O3
Molecular Weight494.49 g/mol
Exact Mass494.19
IUPAC Nameethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(N/C(=N/Cc2ccc(F)c(F)c2)NC(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H26F4N4O3/c1-2-35-24(34)31-17-7-5-16(6-8-17)30-23(29-13-14-3-9-18(25)20(27)11-14)32-22(33)15-4-10-19(26)21(28)12-15/h3-4,9-12,16-17H,2,5-8,13H2,1H3,(H,31,34)(H2,29,30,32,33)
InChIKeyWSBSCJGYCWKPOV-UHFFFAOYSA-N
XLogP4.18
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67967023
ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate
CID 118472993
ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 123498316
ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate
CID 160599587
ethyl 2-[4-[[N-(3,4-difluorobenzoyl)-N'-[(2,3-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]acetate
CID 153035985
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
CID 57382816
ethyl 4-[[N'-[(3-chloro-4-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327541
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
ethyl N-[4-(methylamino)cyclohexyl]carbamate
CID 43653652
4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110988661
1-cyclopropyl-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110988238
3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771443

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The IUPAC name of ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate (CID 67966843) is ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate is CCOC(=O)NC1CCC(N/C(=N/Cc2ccc(F)c(F)c2)NC(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The InChIKey is WSBSCJGYCWKPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O3/c1-2-35-24(34)31-17-7-5-16(6-8-17)30-23(29-13-14-3-9-18(25)20(27)11-14)32-22(33)15-4-10-19(26)21(28)12-15/h3-4,9-12,16-17H,2,5-8,13H2,1H3,(H,31,34)(H2,29,30,32,33).
What are the key properties of ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate has a molecular weight of 494.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 67966843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).