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

C21H21IN2O4 — CID 92659144

IUPACN-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESC#CCOc1c(I)cc(/C=N\NC(=O)c2ccc(OCCC)cc2)cc1OC
InChIInChI=1S/C21H21IN2O4/c1-4-10-27-17-8-6-16(7-9-17)21(25)24-23-14-15-12-18(22)20(28-11-5-2)19(13-15)26-3/h2,6-9,12-14H,4,10-11H2,1,3H3,(H,24,25)/b23-14-
InChIKeyKEIXXTGRBWHKTK-UCQKPKSFSA-N
MW492.31 g/mol
LogP3.86
Rot. Bonds9

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

N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide (PubChem CID 92659144) has the molecular formula C21H21IN2O4 and a molecular weight of 492.31 g/mol. Its IUPAC name is N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
PubChem CID92659144
Molecular FormulaC21H21IN2O4
Molecular Weight492.31 g/mol
Exact Mass492.05
IUPAC NameN-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESC#CCOc1c(I)cc(/C=N\NC(=O)c2ccc(OCCC)cc2)cc1OC
InChIInChI=1S/C21H21IN2O4/c1-4-10-27-17-8-6-16(7-9-17)21(25)24-23-14-15-12-18(22)20(28-11-5-2)19(13-15)26-3/h2,6-9,12-14H,4,10-11H2,1,3H3,(H,24,25)/b23-14-
InChIKeyKEIXXTGRBWHKTK-UCQKPKSFSA-N
XLogP3.86
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 53.86
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-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659188
4-ethoxy-N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 29148846
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945412
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499
N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4210006
3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126320076
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 126329810
N-[(Z)-(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 99945386
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658847
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide (CID 92659144) is N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide is C#CCOc1c(I)cc(/C=N\NC(=O)c2ccc(OCCC)cc2)cc1OC.
What is the InChIKey of N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
The InChIKey is KEIXXTGRBWHKTK-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H21IN2O4/c1-4-10-27-17-8-6-16(7-9-17)21(25)24-23-14-15-12-18(22)20(28-11-5-2)19(13-15)26-3/h2,6-9,12-14H,4,10-11H2,1,3H3,(H,24,25)/b23-14-.
What are the key properties of N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide?
N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide has a molecular weight of 492.31 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 92659144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).