3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide

C27H30N2O4 — CID 126324746

IUPAC3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccccc2OCc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C27H30N2O4/c1-4-16-32-25-15-14-22(17-26(25)31-5-2)27(30)29-28-18-23-8-6-7-9-24(23)33-19-21-12-10-20(3)11-13-21/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,29,30)/b28-18+
InChIKeyXFDSJQAJUQALFY-MTDXEUNCSA-N
MW446.55 g/mol
LogP5.53
Rot. Bonds11

About 3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide

3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide (PubChem CID 126324746) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
PubChem CID126324746
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccccc2OCc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C27H30N2O4/c1-4-16-32-25-15-14-22(17-26(25)31-5-2)27(30)29-28-18-23-8-6-7-9-24(23)33-19-21-12-10-20(3)11-13-21/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,29,30)/b28-18+
InChIKeyXFDSJQAJUQALFY-MTDXEUNCSA-N
XLogP5.53
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.53
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]-3,4-diethoxybenzamide
CID 126315344
4-methyl-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 5131862
N-[(E)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126332611
3-ethoxy-4-methoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 126322287
N-[(E)-[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126337753
N-[(E)-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126264393
3-chloro-4-methyl-N-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126060693
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126325115
3-ethoxy-N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126322808
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126308611
[2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126340605
4-[[2-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126331066

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of 3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide (CID 126324746) is 3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for 3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for 3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccccc2OCc2ccc(C)cc2)cc1OCC.
What is the InChIKey of 3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The InChIKey is XFDSJQAJUQALFY-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-16-32-25-15-14-22(17-26(25)31-5-2)27(30)29-28-18-23-8-6-7-9-24(23)33-19-21-12-10-20(3)11-13-21/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,29,30)/b28-18+.
What are the key properties of 3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide has a molecular weight of 446.55 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 126324746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).