N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide

C26H24BrN3O4 — CID 29148898

IUPACN-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc(C#N)cc3)c(OCC)c2)cc1
InChIInChI=1S/C26H24BrN3O4/c1-3-32-22-11-9-21(10-12-22)26(31)30-29-16-20-13-23(27)25(24(14-20)33-4-2)34-17-19-7-5-18(15-28)6-8-19/h5-14,16H,3-4,17H2,1-2H3,(H,30,31)/b29-16-
InChIKeyTZPOUEZZNDQRJY-MWLSYYOVSA-N
MW522.40 g/mol
LogP5.46
Rot. Bonds10

About N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide

N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide (PubChem CID 29148898) has the molecular formula C26H24BrN3O4 and a molecular weight of 522.40 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
PubChem CID29148898
Molecular FormulaC26H24BrN3O4
Molecular Weight522.40 g/mol
Exact Mass521.10
IUPAC NameN-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc(C#N)cc3)c(OCC)c2)cc1
InChIInChI=1S/C26H24BrN3O4/c1-3-32-22-11-9-21(10-12-22)26(31)30-29-16-20-13-23(27)25(24(14-20)33-4-2)34-17-19-7-5-18(15-28)6-8-19/h5-14,16H,3-4,17H2,1-2H3,(H,30,31)/b29-16-
InChIKeyTZPOUEZZNDQRJY-MWLSYYOVSA-N
XLogP5.46
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 55.46
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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Related Compounds

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]-4-ethoxybenzamide
CID 17246199
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945521
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537178
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246143
N-[(Z)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 124537175
N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148888
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126196260
N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537180
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 17246436
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126309567
N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945524

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide (CID 29148898) is N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc(C#N)cc3)c(OCC)c2)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide?
The InChIKey is TZPOUEZZNDQRJY-MWLSYYOVSA-N. The full InChI is InChI=1S/C26H24BrN3O4/c1-3-32-22-11-9-21(10-12-22)26(31)30-29-16-20-13-23(27)25(24(14-20)33-4-2)34-17-19-7-5-18(15-28)6-8-19/h5-14,16H,3-4,17H2,1-2H3,(H,30,31)/b29-16-.
What are the key properties of N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide?
N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide has a molecular weight of 522.40 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide is sourced from PubChem (CID 29148898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).