methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate

C18H18ClFN2O3 — CID 73197958

IUPACmethyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(C(C)=NOCc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C18H18ClFN2O3/c1-12(22-25-11-13-3-6-16(20)7-4-13)14-5-8-17(19)15(9-14)10-21-18(23)24-2/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyXICLVDZOQSYLFO-UHFFFAOYSA-N
MW364.80 g/mol
LogP4.28
Rot. Bonds6

About methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate

methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate (PubChem CID 73197958) has the molecular formula C18H18ClFN2O3 and a molecular weight of 364.80 g/mol. Its IUPAC name is methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate
PubChem CID73197958
Molecular FormulaC18H18ClFN2O3
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Namemethyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(C(C)=NOCc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C18H18ClFN2O3/c1-12(22-25-11-13-3-6-16(20)7-4-13)14-5-8-17(19)15(9-14)10-21-18(23)24-2/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyXICLVDZOQSYLFO-UHFFFAOYSA-N
XLogP4.28
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate (CID 73197958) is methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate is COC(=O)NCc1cc(C(C)=NOCc2ccc(F)cc2)ccc1Cl.
What is the InChIKey of methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate?
The InChIKey is XICLVDZOQSYLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O3/c1-12(22-25-11-13-3-6-16(20)7-4-13)14-5-8-17(19)15(9-14)10-21-18(23)24-2/h3-9H,10-11H2,1-2H3,(H,21,23).
What are the key properties of methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate?
methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate has a molecular weight of 364.80 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-chloro-5-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 73197958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).