N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide

C20H21IN2O3 — CID 19061167

IUPACN-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide
SMILESC=CCOc1c(I)cc(/C=N/NC(=O)c2ccccc2C)cc1OCC
InChIInChI=1S/C20H21IN2O3/c1-4-10-26-19-17(21)11-15(12-18(19)25-5-2)13-22-23-20(24)16-9-7-6-8-14(16)3/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,23,24)/b22-13+
InChIKeyXCBCJQWOJGUVLK-LPYMAVHISA-N
MW464.30 g/mol
LogP4.33
Rot. Bonds8

About N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide

N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide (PubChem CID 19061167) has the molecular formula C20H21IN2O3 and a molecular weight of 464.30 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide
PubChem CID19061167
Molecular FormulaC20H21IN2O3
Molecular Weight464.30 g/mol
Exact Mass464.06
IUPAC NameN-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide
SMILESC=CCOc1c(I)cc(/C=N/NC(=O)c2ccccc2C)cc1OCC
InChIInChI=1S/C20H21IN2O3/c1-4-10-26-19-17(21)11-15(12-18(19)25-5-2)13-22-23-20(24)16-9-7-6-8-14(16)3/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,23,24)/b22-13+
InChIKeyXCBCJQWOJGUVLK-LPYMAVHISA-N
XLogP4.33
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-methylbenzamide
CID 19060884
2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 124537135
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylbenzamide
CID 3508725
2-methyl-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 19061066
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126319007
N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5234425
N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide
CID 19060876
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060893
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-methoxybenzamide
CID 137117417
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 136798711
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]thiophene-2-carboxamide
CID 21380084

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide?
The IUPAC name of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide (CID 19061167) is N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide?
The canonical SMILES for N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide is C=CCOc1c(I)cc(/C=N/NC(=O)c2ccccc2C)cc1OCC.
What is the InChIKey of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide?
The InChIKey is XCBCJQWOJGUVLK-LPYMAVHISA-N. The full InChI is InChI=1S/C20H21IN2O3/c1-4-10-26-19-17(21)11-15(12-18(19)25-5-2)13-22-23-20(24)16-9-7-6-8-14(16)3/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,23,24)/b22-13+.
What are the key properties of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide?
N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide has a molecular weight of 464.30 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 19061167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).