3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide

C21H22N2O4 — CID 126323397

IUPAC3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1ccccc1/C=N/NC(=O)c1ccc(OCCC)c(OC)c1
InChIInChI=1S/C21H22N2O4/c1-4-12-26-18-9-7-6-8-17(18)15-22-23-21(24)16-10-11-19(27-13-5-2)20(14-16)25-3/h1,6-11,14-15H,5,12-13H2,2-3H3,(H,23,24)/b22-15+
InChIKeySYSRBMFEYGPZBP-PXLXIMEGSA-N
MW366.42 g/mol
LogP3.26
Rot. Bonds9

About 3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide

3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide (PubChem CID 126323397) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
PubChem CID126323397
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1ccccc1/C=N/NC(=O)c1ccc(OCCC)c(OC)c1
InChIInChI=1S/C21H22N2O4/c1-4-12-26-18-9-7-6-8-17(18)15-22-23-21(24)16-10-11-19(27-13-5-2)20(14-16)25-3/h1,6-11,14-15H,5,12-13H2,2-3H3,(H,23,24)/b22-15+
InChIKeySYSRBMFEYGPZBP-PXLXIMEGSA-N
XLogP3.26
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.26
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

4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 133169686
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126328066
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126318158
[2-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126309576
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330861
N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126309772
4-methyl-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 5131862
4-hydroxy-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 4300474
N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126338966
3,4-dimethoxy-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4923315
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide (CID 126323397) is 3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide is C#CCOc1ccccc1/C=N/NC(=O)c1ccc(OCCC)c(OC)c1.
What is the InChIKey of 3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The InChIKey is SYSRBMFEYGPZBP-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-12-26-18-9-7-6-8-17(18)15-22-23-21(24)16-10-11-19(27-13-5-2)20(14-16)25-3/h1,6-11,14-15H,5,12-13H2,2-3H3,(H,23,24)/b22-15+.
What are the key properties of 3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide has a molecular weight of 366.42 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126323397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).