3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide

C26H24N2O4 — CID 126326615

IUPAC3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1cccc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OCC)c2)c1
InChIInChI=1S/C26H24N2O4/c1-3-15-31-23-12-8-11-21(16-23)18-27-28-26(29)22-13-14-24(25(17-22)30-4-2)32-19-20-9-6-5-7-10-20/h1,5-14,16-18H,4,15,19H2,2H3,(H,28,29)/b27-18+
InChIKeyBDJTZDIYXBEEIT-OVVQPSECSA-N
MW428.49 g/mol
LogP4.44
Rot. Bonds10

About 3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide

3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide (PubChem CID 126326615) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide
PubChem CID126326615
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1cccc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OCC)c2)c1
InChIInChI=1S/C26H24N2O4/c1-3-15-31-23-12-8-11-21(16-23)18-27-28-26(29)22-13-14-24(25(17-22)30-4-2)32-19-20-9-6-5-7-10-20/h1,5-14,16-18H,4,15,19H2,2H3,(H,28,29)/b27-18+
InChIKeyBDJTZDIYXBEEIT-OVVQPSECSA-N
XLogP4.44
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.44
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126307229
3-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 126320551
3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126326150
N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126323235
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 137068230
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983
2-[3-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126329068
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126273066
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 9359209
4-ethoxy-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126315816
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126327184

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide (CID 126326615) is 3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide is C#CCOc1cccc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OCC)c2)c1.
What is the InChIKey of 3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The InChIKey is BDJTZDIYXBEEIT-OVVQPSECSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-3-15-31-23-12-8-11-21(16-23)18-27-28-26(29)22-13-14-24(25(17-22)30-4-2)32-19-20-9-6-5-7-10-20/h1,5-14,16-18H,4,15,19H2,2H3,(H,28,29)/b27-18+.
What are the key properties of 3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide?
3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide has a molecular weight of 428.49 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126326615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).