ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate

C17H16BrClN2O2 — CID 139790371

IUPACethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate
SMILESCCOC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CBr)cc1
InChIInChI=1S/C17H16BrClN2O2/c1-2-23-17(22)21-20-16(14-7-9-15(19)10-8-14)13-5-3-12(11-18)4-6-13/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyLXVDSOWBLHTFQC-UHFFFAOYSA-N
MW395.68 g/mol
LogP4.73
Rot. Bonds5

About ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate

ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate (PubChem CID 139790371) has the molecular formula C17H16BrClN2O2 and a molecular weight of 395.68 g/mol. Its IUPAC name is ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate
PubChem CID139790371
Molecular FormulaC17H16BrClN2O2
Molecular Weight395.68 g/mol
Exact Mass394.01
IUPAC Nameethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate
SMILESCCOC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CBr)cc1
InChIInChI=1S/C17H16BrClN2O2/c1-2-23-17(22)21-20-16(14-7-9-15(19)10-8-14)13-5-3-12(11-18)4-6-13/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyLXVDSOWBLHTFQC-UHFFFAOYSA-N
XLogP4.73
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.68
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate
CID 11810927
ethyl N-[[1-(4-chlorophenyl)-2-hydroxyethylidene]amino]carbamate
CID 86662431
ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
CID 139842844
ethyl N-[[1-(4-chlorophenyl)-2-hydroxy-2-phenylethylidene]amino]carbamate
CID 139609028
ethyl N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]carbamate
CID 34256262
ethyl N-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]carbamate
CID 621078
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl N-[1-(4-hydroxyphenyl)ethylideneamino]carbamate
CID 2739255
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
benzyl N-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamate
CID 146162370
ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
CID 5085967
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate?
The IUPAC name of ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate (CID 139790371) is ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate?
The canonical SMILES for ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate is CCOC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(CBr)cc1.
What is the InChIKey of ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate?
The InChIKey is LXVDSOWBLHTFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2/c1-2-23-17(22)21-20-16(14-7-9-15(19)10-8-14)13-5-3-12(11-18)4-6-13/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate?
ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate has a molecular weight of 395.68 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate is sourced from PubChem (CID 139790371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).