N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide

C30H26Br2N2O3 — CID 126396799

IUPACN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide
SMILESCCOc1cc(/C=N/NC(=O)C(c2ccccc2)c2ccccc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C30H26Br2N2O3/c1-2-36-27-18-22(17-26(32)29(27)37-20-21-13-15-25(31)16-14-21)19-33-34-30(35)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-19,28H,2,20H2,1H3,(H,34,35)/b33-19+
InChIKeyOLIJANHQHKHPRM-HNSNBQBZSA-N
MW622.36 g/mol
LogP7.47
Rot. Bonds10

About N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide

N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide (PubChem CID 126396799) has the molecular formula C30H26Br2N2O3 and a molecular weight of 622.36 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide
PubChem CID126396799
Molecular FormulaC30H26Br2N2O3
Molecular Weight622.36 g/mol
Exact Mass620.03
IUPAC NameN-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide
SMILESCCOc1cc(/C=N/NC(=O)C(c2ccccc2)c2ccccc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C30H26Br2N2O3/c1-2-36-27-18-22(17-26(32)29(27)37-20-21-13-15-25(31)16-14-21)19-33-34-30(35)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-19,28H,2,20H2,1H3,(H,34,35)/b33-19+
InChIKeyOLIJANHQHKHPRM-HNSNBQBZSA-N
XLogP7.47
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.36
LogP ≤ 57.47
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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Related Compounds

(2R)-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126152996
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060893
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061311
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 98050578
(2R)-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126155865
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320789
[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 1001790
[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 94830021
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379985
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 6872613
N-[(E)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126329877

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide (CID 126396799) is N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide is CCOc1cc(/C=N/NC(=O)C(c2ccccc2)c2ccccc2)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide?
The InChIKey is OLIJANHQHKHPRM-HNSNBQBZSA-N. The full InChI is InChI=1S/C30H26Br2N2O3/c1-2-36-27-18-22(17-26(32)29(27)37-20-21-13-15-25(31)16-14-21)19-33-34-30(35)28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-19,28H,2,20H2,1H3,(H,34,35)/b33-19+.
What are the key properties of N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide?
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide has a molecular weight of 622.36 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide is sourced from PubChem (CID 126396799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).