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

C24H28F4N4O2 — CID 123498316

IUPACethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(N/C(=N/Cc2ccc(F)c(F)c2)NCc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H28F4N4O2/c1-2-34-24(33)32-19-8-6-18(7-9-19)31-23(29-13-15-3-10-20(26)22(28)11-15)30-14-16-4-5-17(25)12-21(16)27/h3-5,10-12,18-19H,2,6-9,13-14H2,1H3,(H,32,33)(H2,29,30,31)
InChIKeyCJCJJTUHJGVIHC-UHFFFAOYSA-N
MW480.51 g/mol
LogP4.54
Rot. Bonds7

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

ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate (PubChem CID 123498316) has the molecular formula C24H28F4N4O2 and a molecular weight of 480.51 g/mol. Its IUPAC name is ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
PubChem CID123498316
Molecular FormulaC24H28F4N4O2
Molecular Weight480.51 g/mol
Exact Mass480.21
IUPAC Nameethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(N/C(=N/Cc2ccc(F)c(F)c2)NCc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H28F4N4O2/c1-2-34-24(33)32-19-8-6-18(7-9-19)31-23(29-13-15-3-10-20(26)22(28)11-15)30-14-16-4-5-17(25)12-21(16)27/h3-5,10-12,18-19H,2,6-9,13-14H2,1H3,(H,32,33)(H2,29,30,31)
InChIKeyCJCJJTUHJGVIHC-UHFFFAOYSA-N
XLogP4.54
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.54
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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Related Compounds

ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67966843
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67967023
1-cyclopropyl-2-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111549026
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
ethyl 4-[[N'-[(3-chloro-4-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327541
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
CID 57382816
1-cyclopropyl-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethylguanidine
CID 110988238
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979019
ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate
CID 118472993
4-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111902500
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190151

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The IUPAC name of ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate (CID 123498316) is ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate is CCOC(=O)NC1CCC(N/C(=N/Cc2ccc(F)c(F)c2)NCc2ccc(F)cc2F)CC1.
What is the InChIKey of ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The InChIKey is CJCJJTUHJGVIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N4O2/c1-2-34-24(33)32-19-8-6-18(7-9-19)31-23(29-13-15-3-10-20(26)22(28)11-15)30-14-16-4-5-17(25)12-21(16)27/h3-5,10-12,18-19H,2,6-9,13-14H2,1H3,(H,32,33)(H2,29,30,31).
What are the key properties of ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate?
ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate has a molecular weight of 480.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[N-[(2,4-difluorophenyl)methyl]-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 123498316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).