(E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide

C16H15IN2O3 — CID 75380093

IUPAC(E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccncc2I)cc(OC)c1
InChIInChI=1S/C16H15IN2O3/c1-21-12-7-11(8-13(9-12)22-2)3-4-16(20)19-15-5-6-18-10-14(15)17/h3-10H,1-2H3,(H,18,19,20)/b4-3+
InChIKeyVIJFCKIZGZPOLH-ONEGZZNKSA-N
MW410.21 g/mol
LogP3.36
Rot. Bonds5

About (E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide

(E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide (PubChem CID 75380093) has the molecular formula C16H15IN2O3 and a molecular weight of 410.21 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide
PubChem CID75380093
Molecular FormulaC16H15IN2O3
Molecular Weight410.21 g/mol
Exact Mass410.01
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccncc2I)cc(OC)c1
InChIInChI=1S/C16H15IN2O3/c1-21-12-7-11(8-13(9-12)22-2)3-4-16(20)19-15-5-6-18-10-14(15)17/h3-10H,1-2H3,(H,18,19,20)/b4-3+
InChIKeyVIJFCKIZGZPOLH-ONEGZZNKSA-N
XLogP3.36
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-(3,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 26688134
(E)-N-(2,5-difluorophenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 17419491
(E)-N-(3-acetamidophenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26688768
(E)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26692900
(E)-N-(4-bromo-2-chlorophenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26705873
(E)-3-(3,5-dimethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 9072399
(E)-3-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonylphenyl)prop-2-enamide
CID 55612956
methyl 4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 26274205
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
(E)-3-(3,5-dimethoxyphenyl)-1-(3-ethyl-4-pyridinyl)prop-2-en-1-one
CID 75395980
(E)-3-(3,5-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26703055
N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
CID 46554620

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide (CID 75380093) is (E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccncc2I)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide?
The InChIKey is VIJFCKIZGZPOLH-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H15IN2O3/c1-21-12-7-11(8-13(9-12)22-2)3-4-16(20)19-15-5-6-18-10-14(15)17/h3-10H,1-2H3,(H,18,19,20)/b4-3+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide?
(E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide has a molecular weight of 410.21 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-N-(3-iodo-4-pyridinyl)prop-2-enamide is sourced from PubChem (CID 75380093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).