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

C18H17BrCl2N2O4 — CID 6299739

IUPACethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C\c1cc(Br)c(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C18H17BrCl2N2O4/c1-3-26-18(24)23-22-9-11-7-13(19)17(16(8-11)25-2)27-10-12-14(20)5-4-6-15(12)21/h4-9H,3,10H2,1-2H3,(H,23,24)/b22-9-
InChIKeyOYACLIARLXUUOH-AFPJDJCSSA-N
MW476.15 g/mol
LogP5.42
Rot. Bonds7

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

ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate (PubChem CID 6299739) has the molecular formula C18H17BrCl2N2O4 and a molecular weight of 476.15 g/mol. Its IUPAC name is ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
PubChem CID6299739
Molecular FormulaC18H17BrCl2N2O4
Molecular Weight476.15 g/mol
Exact Mass473.97
IUPAC Nameethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
SMILESCCOC(=O)N/N=C\c1cc(Br)c(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C18H17BrCl2N2O4/c1-3-26-18(24)23-22-9-11-7-13(19)17(16(8-11)25-2)27-10-12-14(20)5-4-6-15(12)21/h4-9H,3,10H2,1-2H3,(H,23,24)/b22-9-
InChIKeyOYACLIARLXUUOH-AFPJDJCSSA-N
XLogP5.42
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.15
LogP ≤ 55.42
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

methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 5009663
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
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
(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'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 4255689
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059948
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19658648
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
The IUPAC name of ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate (CID 6299739) is ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate is CCOC(=O)N/N=C\c1cc(Br)c(OCc2c(Cl)cccc2Cl)c(OC)c1.
What is the InChIKey of ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
The InChIKey is OYACLIARLXUUOH-AFPJDJCSSA-N. The full InChI is InChI=1S/C18H17BrCl2N2O4/c1-3-26-18(24)23-22-9-11-7-13(19)17(16(8-11)25-2)27-10-12-14(20)5-4-6-15(12)21/h4-9H,3,10H2,1-2H3,(H,23,24)/b22-9-.
What are the key properties of ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate has a molecular weight of 476.15 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate is sourced from PubChem (CID 6299739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).