methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate

C19H21ClN2O3 — CID 15982922

IUPACmethyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(/C(C)=N/OCc2cccc(C)c2)ccc1Cl
InChIInChI=1S/C19H21ClN2O3/c1-13-5-4-6-15(9-13)12-25-22-14(2)16-7-8-18(20)17(10-16)11-21-19(23)24-3/h4-10H,11-12H2,1-3H3,(H,21,23)/b22-14+
InChIKeyWYEUOYBSAKLKEY-HYARGMPZSA-N
MW360.84 g/mol
LogP4.45
Rot. Bonds6

About methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate

methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate (PubChem CID 15982922) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate
PubChem CID15982922
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Namemethyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(/C(C)=N/OCc2cccc(C)c2)ccc1Cl
InChIInChI=1S/C19H21ClN2O3/c1-13-5-4-6-15(9-13)12-25-22-14(2)16-7-8-18(20)17(10-16)11-21-19(23)24-3/h4-10H,11-12H2,1-3H3,(H,21,23)/b22-14+
InChIKeyWYEUOYBSAKLKEY-HYARGMPZSA-N
XLogP4.45
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.45
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate (CID 15982922) is methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate is COC(=O)NCc1cc(/C(C)=N/OCc2cccc(C)c2)ccc1Cl.
What is the InChIKey of methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate?
The InChIKey is WYEUOYBSAKLKEY-HYARGMPZSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-13-5-4-6-15(9-13)12-25-22-14(2)16-7-8-18(20)17(10-16)11-21-19(23)24-3/h4-10H,11-12H2,1-3H3,(H,21,23)/b22-14+.
What are the key properties of methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate?
methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate has a molecular weight of 360.84 g/mol, XLogP of 4.45, 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-[(E)-C-methyl-N-[(3-methylphenyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 15982922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).