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

C20H20N2O3 — CID 133169686

IUPAC4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1ccccc1/C=N/NC(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C20H20N2O3/c1-3-13-24-18-11-9-16(10-12-18)20(23)22-21-15-17-7-5-6-8-19(17)25-14-4-2/h2,5-12,15H,3,13-14H2,1H3,(H,22,23)/b21-15+
InChIKeyCEANBDIUWJQQAE-RCCKNPSSSA-N
MW336.39 g/mol
LogP3.25
Rot. Bonds8

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

4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide (PubChem CID 133169686) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
PubChem CID133169686
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1ccccc1/C=N/NC(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C20H20N2O3/c1-3-13-24-18-11-9-16(10-12-18)20(23)22-21-15-17-7-5-6-8-19(17)25-14-4-2/h2,5-12,15H,3,13-14H2,1H3,(H,22,23)/b21-15+
InChIKeyCEANBDIUWJQQAE-RCCKNPSSSA-N
XLogP3.25
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-[2-(cyanomethoxy)phenyl]methylideneamino]-4-propoxybenzamide
CID 133169392
3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126323397
N-[(Z)-(2-methylphenyl)methylideneamino]-4-propoxybenzamide
CID 92659049
4-methyl-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 5131862
4-hydroxy-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 4300474
4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 51061534
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 45055081
N-[(E)-(2-butoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110338477
4-butoxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136762755
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659144

Frequently Asked Questions

What is the IUPAC name of 4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide (CID 133169686) is 4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide is C#CCOc1ccccc1/C=N/NC(=O)c1ccc(OCCC)cc1.
What is the InChIKey of 4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The InChIKey is CEANBDIUWJQQAE-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-13-24-18-11-9-16(10-12-18)20(23)22-21-15-17-7-5-6-8-19(17)25-14-4-2/h2,5-12,15H,3,13-14H2,1H3,(H,22,23)/b21-15+.
What are the key properties of 4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide has a molecular weight of 336.39 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 133169686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).