methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate

C17H18ClN3O4 — CID 59549515

IUPACmethyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2cccc(C)n2)ccc1Cl
InChIInChI=1S/C17H18ClN3O4/c1-11-5-4-6-14(19-11)10-24-20-12(2)13-7-8-15(18)16(9-13)25-21-17(22)23-3/h4-9H,10H2,1-3H3,(H,21,22)/b20-12+
InChIKeyLBPZAGHKOHZADI-UDWIEESQSA-N
MW363.80 g/mol
LogP3.63
Rot. Bonds6

About methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate

methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate (PubChem CID 59549515) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate
PubChem CID59549515
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Namemethyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate
SMILESCOC(=O)NOc1cc(/C(C)=N/OCc2cccc(C)n2)ccc1Cl
InChIInChI=1S/C17H18ClN3O4/c1-11-5-4-6-14(19-11)10-24-20-12(2)13-7-8-15(18)16(9-13)25-21-17(22)23-3/h4-9H,10H2,1-3H3,(H,21,22)/b20-12+
InChIKeyLBPZAGHKOHZADI-UDWIEESQSA-N
XLogP3.63
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate?
The IUPAC name of methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate (CID 59549515) is methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate.
What is the SMILES notation for methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate?
The canonical SMILES for methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate is COC(=O)NOc1cc(/C(C)=N/OCc2cccc(C)n2)ccc1Cl.
What is the InChIKey of methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate?
The InChIKey is LBPZAGHKOHZADI-UDWIEESQSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-11-5-4-6-14(19-11)10-24-20-12(2)13-7-8-15(18)16(9-13)25-21-17(22)23-3/h4-9H,10H2,1-3H3,(H,21,22)/b20-12+.
What are the key properties of methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate?
methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate has a molecular weight of 363.80 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate is sourced from PubChem (CID 59549515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).