N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

C26H27ClN2O4 — CID 126315344

IUPACN-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C26H27ClN2O4/c1-4-31-24-12-10-20(15-25(24)32-5-2)26(30)29-28-16-21-14-22(27)11-13-23(21)33-17-19-8-6-18(3)7-9-19/h6-16H,4-5,17H2,1-3H3,(H,29,30)/b28-16+
InChIKeyCSGGARZAKFYRRE-LQKURTRISA-N
MW466.97 g/mol
LogP5.79
Rot. Bonds10

About N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126315344) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
PubChem CID126315344
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC NameN-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C26H27ClN2O4/c1-4-31-24-12-10-20(15-25(24)32-5-2)26(30)29-28-16-21-14-22(27)11-13-23(21)33-17-19-8-6-18(3)7-9-19/h6-16H,4-5,17H2,1-3H3,(H,29,30)/b28-16+
InChIKeyCSGGARZAKFYRRE-LQKURTRISA-N
XLogP5.79
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.79
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

N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246366
N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126326004
3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126324746
N-[(E)-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126317605
N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126323235
N-[(Z)-(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148787
4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126332446
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126308611
N-[(E)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126332611
N-[(E)-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246365
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246115
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 126103010

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The IUPAC name of N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (CID 126315344) is N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The canonical SMILES for N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc(C)cc2)cc1OCC.
What is the InChIKey of N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The InChIKey is CSGGARZAKFYRRE-LQKURTRISA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-4-31-24-12-10-20(15-25(24)32-5-2)26(30)29-28-16-21-14-22(27)11-13-23(21)33-17-19-8-6-18(3)7-9-19/h6-16H,4-5,17H2,1-3H3,(H,29,30)/b28-16+.
What are the key properties of N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 466.97 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126315344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).