3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide

C17H17IN2O4 — CID 76866550

IUPAC3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NC(=O)C=Cc1ccc(I)o1
InChIInChI=1S/C17H17IN2O4/c1-20(2)17(22)11-4-7-14(23-3)13(10-11)19-16(21)9-6-12-5-8-15(18)24-12/h4-10H,1-3H3,(H,19,21)
InChIKeyZAMSYSSJNIRJQO-UHFFFAOYSA-N
MW440.24 g/mol
LogP3.25
Rot. Bonds5

About 3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide

3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide (PubChem CID 76866550) has the molecular formula C17H17IN2O4 and a molecular weight of 440.24 g/mol. Its IUPAC name is 3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide
PubChem CID76866550
Molecular FormulaC17H17IN2O4
Molecular Weight440.24 g/mol
Exact Mass440.02
IUPAC Name3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NC(=O)C=Cc1ccc(I)o1
InChIInChI=1S/C17H17IN2O4/c1-20(2)17(22)11-4-7-14(23-3)13(10-11)19-16(21)9-6-12-5-8-15(18)24-12/h4-10H,1-3H3,(H,19,21)
InChIKeyZAMSYSSJNIRJQO-UHFFFAOYSA-N
XLogP3.25
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 53.25
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

4-methoxy-N,N-dimethyl-3-[[(Z)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide
CID 94630116
4-methoxy-N,N-dimethyl-3-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzamide
CID 60537517
4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300754
N-(2,5-dimethoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 712960
(E)-N-(2,5-dimethoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 712961
(E)-N-(2-acetamido-5-methoxyphenyl)-3-(5-iodofuran-2-yl)prop-2-enamide
CID 60576631
(E)-3-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 26582535
3-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 28686358
4-methoxy-N,N-dimethyl-3-(propylcarbamoylamino)benzamide
CID 47325512
(E)-N-(5-chloro-2-methoxyphenyl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671381
(E)-N-(5-acetyl-2-methoxyphenyl)-3-(5-chloro-1-benzofuran-2-yl)prop-2-enamide
CID 51370741
N-(4,5-dimethoxy-2-methylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75618524

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide (CID 76866550) is 3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide is COc1ccc(C(=O)N(C)C)cc1NC(=O)C=Cc1ccc(I)o1.
What is the InChIKey of 3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide?
The InChIKey is ZAMSYSSJNIRJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O4/c1-20(2)17(22)11-4-7-14(23-3)13(10-11)19-16(21)9-6-12-5-8-15(18)24-12/h4-10H,1-3H3,(H,19,21).
What are the key properties of 3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide?
3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide has a molecular weight of 440.24 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-iodofuran-2-yl)prop-2-enoylamino]-4-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 76866550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).