N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide

C27H24IN3O4 — CID 126030998

IUPACN-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2cccc3cccnc23)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C27H24IN3O4/c1-2-33-25-15-20(10-13-23(25)34-17-19-8-11-22(28)12-9-19)16-30-31-26(32)18-35-24-7-3-5-21-6-4-14-29-27(21)24/h3-16H,2,17-18H2,1H3,(H,31,32)/b30-16+
InChIKeySBTVMZVVTNQCBM-OKCVXOCRSA-N
MW581.41 g/mol
LogP5.35
Rot. Bonds10

About N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide

N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide (PubChem CID 126030998) has the molecular formula C27H24IN3O4 and a molecular weight of 581.41 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
PubChem CID126030998
Molecular FormulaC27H24IN3O4
Molecular Weight581.41 g/mol
Exact Mass581.08
IUPAC NameN-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
SMILESCCOc1cc(/C=N/NC(=O)COc2cccc3cccnc23)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C27H24IN3O4/c1-2-33-25-15-20(10-13-23(25)34-17-19-8-11-22(28)12-9-19)16-30-31-26(32)18-35-24-7-3-5-21-6-4-14-29-27(21)24/h3-16H,2,17-18H2,1H3,(H,31,32)/b30-16+
InChIKeySBTVMZVVTNQCBM-OKCVXOCRSA-N
XLogP5.35
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.41
LogP ≤ 55.35
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

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 6898634
2-[2-iodo-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126023421
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126030921
N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126022963
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 137063536
2-(2-ethoxyphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3959802
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 137047432
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126257098
N-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4002606
N-[(E)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126030148
N-[(E)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126029705
N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126023683

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide?
The IUPAC name of N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide (CID 126030998) is N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide?
The canonical SMILES for N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide is CCOc1cc(/C=N/NC(=O)COc2cccc3cccnc23)ccc1OCc1ccc(I)cc1.
What is the InChIKey of N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide?
The InChIKey is SBTVMZVVTNQCBM-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H24IN3O4/c1-2-33-25-15-20(10-13-23(25)34-17-19-8-11-22(28)12-9-19)16-30-31-26(32)18-35-24-7-3-5-21-6-4-14-29-27(21)24/h3-16H,2,17-18H2,1H3,(H,31,32)/b30-16+.
What are the key properties of N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide?
N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide has a molecular weight of 581.41 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide is sourced from PubChem (CID 126030998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).