N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

C21H24INO3 — CID 4590678

IUPACN-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(I)cc2)ccc1OCCC(C)C
InChIInChI=1S/C21H24INO3/c1-15(2)12-13-26-19-10-4-16(14-20(19)25-3)5-11-21(24)23-18-8-6-17(22)7-9-18/h4-11,14-15H,12-13H2,1-3H3,(H,23,24)
InChIKeyFMMJOMSEVAMOAU-UHFFFAOYSA-N
MW465.33 g/mol
LogP5.38
Rot. Bonds8

About N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (PubChem CID 4590678) has the molecular formula C21H24INO3 and a molecular weight of 465.33 g/mol. Its IUPAC name is N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
PubChem CID4590678
Molecular FormulaC21H24INO3
Molecular Weight465.33 g/mol
Exact Mass465.08
IUPAC NameN-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(I)cc2)ccc1OCCC(C)C
InChIInChI=1S/C21H24INO3/c1-15(2)12-13-26-19-10-4-16(14-20(19)25-3)5-11-21(24)23-18-8-6-17(22)7-9-18/h4-11,14-15H,12-13H2,1-3H3,(H,23,24)
InChIKeyFMMJOMSEVAMOAU-UHFFFAOYSA-N
XLogP5.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
(E)-N-tert-butyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201281
N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 3319250
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 5044327
2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide
CID 4682883
methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 18277917
(E)-N-cyclohexyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201331
3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 2791081
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
4-[2-methoxy-4-[(E)-3-[4-[[(E)-3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
CID 58444525
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 3552258

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The IUPAC name of N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (CID 4590678) is N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(I)cc2)ccc1OCCC(C)C.
What is the InChIKey of N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
The InChIKey is FMMJOMSEVAMOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24INO3/c1-15(2)12-13-26-19-10-4-16(14-20(19)25-3)5-11-21(24)23-18-8-6-17(22)7-9-18/h4-11,14-15H,12-13H2,1-3H3,(H,23,24).
What are the key properties of N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?
N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide has a molecular weight of 465.33 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 4590678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).