3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide

C21H25IN2O5 — CID 126329810

IUPAC3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
SMILESCCCOc1c(I)cc(/C=N/NC(=O)c2ccc(OC)c(OCC)c2)cc1OC
InChIInChI=1S/C21H25IN2O5/c1-5-9-29-20-16(22)10-14(11-19(20)27-4)13-23-24-21(25)15-7-8-17(26-3)18(12-15)28-6-2/h7-8,10-13H,5-6,9H2,1-4H3,(H,24,25)/b23-13+
InChIKeyOYFCJGJJBHZLAH-YDZHTSKRSA-N
MW512.34 g/mol
LogP4.26
Rot. Bonds10

About 3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide

3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide (PubChem CID 126329810) has the molecular formula C21H25IN2O5 and a molecular weight of 512.34 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
PubChem CID126329810
Molecular FormulaC21H25IN2O5
Molecular Weight512.34 g/mol
Exact Mass512.08
IUPAC Name3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
SMILESCCCOc1c(I)cc(/C=N/NC(=O)c2ccc(OC)c(OCC)c2)cc1OC
InChIInChI=1S/C21H25IN2O5/c1-5-9-29-20-16(22)10-14(11-19(20)27-4)13-23-24-21(25)15-7-8-17(26-3)18(12-15)28-6-2/h7-8,10-13H,5-6,9H2,1-4H3,(H,24,25)/b23-13+
InChIKeyOYFCJGJJBHZLAH-YDZHTSKRSA-N
XLogP4.26
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126320076
4-ethoxy-N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 29148846
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126325443
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126321202
3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide
CID 137068545
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126317074
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126323803
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide?
The IUPAC name of 3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide (CID 126329810) is 3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide.
What is the SMILES notation for 3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide?
The canonical SMILES for 3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide is CCCOc1c(I)cc(/C=N/NC(=O)c2ccc(OC)c(OCC)c2)cc1OC.
What is the InChIKey of 3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide?
The InChIKey is OYFCJGJJBHZLAH-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H25IN2O5/c1-5-9-29-20-16(22)10-14(11-19(20)27-4)13-23-24-21(25)15-7-8-17(26-3)18(12-15)28-6-2/h7-8,10-13H,5-6,9H2,1-4H3,(H,24,25)/b23-13+.
What are the key properties of 3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide?
3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide has a molecular weight of 512.34 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide is sourced from PubChem (CID 126329810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).