[N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate

C17H18Cl2FN3O4 — CID 155683132

IUPAC[N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
SMILESN/C(=N\CCCl)OC(=O)C12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C17H18Cl2FN3O4/c18-3-4-22-15(21)27-14(25)16-7-17(8-16,9-16)23-13(24)6-26-10-1-2-11(19)12(20)5-10/h1-2,5H,3-4,6-9H2,(H2,21,22)(H,23,24)
InChIKeyDURDAOPKAGDJAW-UHFFFAOYSA-N
MW418.25 g/mol
LogP1.99
Rot. Bonds7

About [N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate

[N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 155683132) has the molecular formula C17H18Cl2FN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is [N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Name[N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID155683132
Molecular FormulaC17H18Cl2FN3O4
Molecular Weight418.25 g/mol
Exact Mass417.07
IUPAC Name[N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
SMILESN/C(=N\CCCl)OC(=O)C12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C17H18Cl2FN3O4/c18-3-4-22-15(21)27-14(25)16-7-17(8-16,9-16)23-13(24)6-26-10-1-2-11(19)12(20)5-10/h1-2,5H,3-4,6-9H2,(H2,21,22)(H,23,24)
InChIKeyDURDAOPKAGDJAW-UHFFFAOYSA-N
XLogP1.99
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
tert-butyl-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 155285835
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 138610698
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(3,5-difluorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159469496
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[2-(2-hydroxyethoxy)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 142585579
[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
CID 156635677
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(3,4-dichlorophenyl)-2-oxoethyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610373
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-fluoropiperidine-2-carboxamide
CID 138626964
[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl N-(4-bromophenyl)carbamate
CID 150523643

Frequently Asked Questions

What is the IUPAC name of [N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of [N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate (CID 155683132) is [N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for [N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for [N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate is N/C(=N\CCCl)OC(=O)C12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2.
What is the InChIKey of [N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is DURDAOPKAGDJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN3O4/c18-3-4-22-15(21)27-14(25)16-7-17(8-16,9-16)23-13(24)6-26-10-1-2-11(19)12(20)5-10/h1-2,5H,3-4,6-9H2,(H2,21,22)(H,23,24).
What are the key properties of [N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
[N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 418.25 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(2-chloroethyl)carbamimidoyl] 3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 155683132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).