N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

C27H26N2O5 — CID 126307229

IUPACN-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESC#CCOc1ccc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OCC
InChIInChI=1S/C27H26N2O5/c1-4-15-33-24-13-11-21(16-26(24)32-5-2)18-28-29-27(30)22-12-14-23(25(17-22)31-3)34-19-20-9-7-6-8-10-20/h1,6-14,16-18H,5,15,19H2,2-3H3,(H,29,30)/b28-18+
InChIKeyCVFXJGZEAYCCAI-MTDXEUNCSA-N
MW458.51 g/mol
LogP4.45
Rot. Bonds11

About N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 126307229) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
PubChem CID126307229
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC NameN-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESC#CCOc1ccc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OCC
InChIInChI=1S/C27H26N2O5/c1-4-15-33-24-13-11-21(16-26(24)32-5-2)18-28-29-27(30)22-12-14-23(25(17-22)31-3)34-19-20-9-7-6-8-10-20/h1,6-14,16-18H,5,15,19H2,2-3H3,(H,29,30)/b28-18+
InChIKeyCVFXJGZEAYCCAI-MTDXEUNCSA-N
XLogP4.45
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.45
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126326615
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316989
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 9359209
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126327184
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126331585
4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983
N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126323235
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126273066
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 126307229) is N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is C#CCOc1ccc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The InChIKey is CVFXJGZEAYCCAI-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-4-15-33-24-13-11-21(16-26(24)32-5-2)18-28-29-27(30)22-12-14-23(25(17-22)31-3)34-19-20-9-7-6-8-10-20/h1,6-14,16-18H,5,15,19H2,2-3H3,(H,29,30)/b28-18+.
What are the key properties of N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 458.51 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126307229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).