methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate

C17H15BrCl2N2O4 — CID 5009663

IUPACmethyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1cc(Br)c(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C17H15BrCl2N2O4/c1-24-15-7-10(8-21-22-17(23)25-2)6-12(18)16(15)26-9-11-13(19)4-3-5-14(11)20/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyVUNJNQKVMPZTJK-UHFFFAOYSA-N
MW462.13 g/mol
LogP5.03
Rot. Bonds6

About methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate

methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate (PubChem CID 5009663) has the molecular formula C17H15BrCl2N2O4 and a molecular weight of 462.13 g/mol. Its IUPAC name is methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
PubChem CID5009663
Molecular FormulaC17H15BrCl2N2O4
Molecular Weight462.13 g/mol
Exact Mass459.96
IUPAC Namemethyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1cc(Br)c(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C17H15BrCl2N2O4/c1-24-15-7-10(8-21-22-17(23)25-2)6-12(18)16(15)26-9-11-13(19)4-3-5-14(11)20/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyVUNJNQKVMPZTJK-UHFFFAOYSA-N
XLogP5.03
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.13
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 6299739
N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 19659955
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide
CID 5058990
N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide
CID 17052842
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126144617
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059948
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
(2S)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126152687
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 4234102
N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 4002758
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5010990

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
The IUPAC name of methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate (CID 5009663) is methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate is COC(=O)NN=Cc1cc(Br)c(OCc2c(Cl)cccc2Cl)c(OC)c1.
What is the InChIKey of methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
The InChIKey is VUNJNQKVMPZTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2N2O4/c1-24-15-7-10(8-21-22-17(23)25-2)6-12(18)16(15)26-9-11-13(19)4-3-5-14(11)20/h3-8H,9H2,1-2H3,(H,22,23).
What are the key properties of methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate has a molecular weight of 462.13 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate is sourced from PubChem (CID 5009663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).