N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide

C22H23IN2O4 — CID 92659188

IUPACN-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESC#CCOc1c(I)cc(/C=N\NC(=O)c2ccc(OCCC)cc2)cc1OCC
InChIInChI=1S/C22H23IN2O4/c1-4-11-28-18-9-7-17(8-10-18)22(26)25-24-15-16-13-19(23)21(29-12-5-2)20(14-16)27-6-3/h2,7-10,13-15H,4,6,11-12H2,1,3H3,(H,25,26)/b24-15-
InChIKeyNCGYBLUXCFXBET-IWIPYMOSSA-N
MW506.34 g/mol
LogP4.25
Rot. Bonds10

About N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide

N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide (PubChem CID 92659188) has the molecular formula C22H23IN2O4 and a molecular weight of 506.34 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
PubChem CID92659188
Molecular FormulaC22H23IN2O4
Molecular Weight506.34 g/mol
Exact Mass506.07
IUPAC NameN-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESC#CCOc1c(I)cc(/C=N\NC(=O)c2ccc(OCCC)cc2)cc1OCC
InChIInChI=1S/C22H23IN2O4/c1-4-11-28-18-9-7-17(8-10-18)22(26)25-24-15-16-13-19(23)21(29-12-5-2)20(14-16)27-6-3/h2,7-10,13-15H,4,6,11-12H2,1,3H3,(H,25,26)/b24-15-
InChIKeyNCGYBLUXCFXBET-IWIPYMOSSA-N
XLogP4.25
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659144
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499
N-[(Z)-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148888
4-ethoxy-N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 29148846
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide
CID 133169492
N-[(Z)-(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 99945386
3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126320076
3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 126329810
N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126309772
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330861
4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 133169686
N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4210006

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide (CID 92659188) is N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide is C#CCOc1c(I)cc(/C=N\NC(=O)c2ccc(OCCC)cc2)cc1OCC.
What is the InChIKey of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
The InChIKey is NCGYBLUXCFXBET-IWIPYMOSSA-N. The full InChI is InChI=1S/C22H23IN2O4/c1-4-11-28-18-9-7-17(8-10-18)22(26)25-24-15-16-13-19(23)21(29-12-5-2)20(14-16)27-6-3/h2,7-10,13-15H,4,6,11-12H2,1,3H3,(H,25,26)/b24-15-.
What are the key properties of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide has a molecular weight of 506.34 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 92659188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).