4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile

C21H14IN3O — CID 23438034

IUPAC4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(I)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C21H14IN3O/c22-17-3-6-19-20(10-17)24-12-16(11-23)21(19)25-18-4-1-14(2-5-18)9-15-7-8-26-13-15/h1-8,10,12-13H,9H2,(H,24,25)
InChIKeyGBLJFUUODRYFDW-UHFFFAOYSA-N
MW451.27 g/mol
LogP5.64
Rot. Bonds4

About 4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile

4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile (PubChem CID 23438034) has the molecular formula C21H14IN3O and a molecular weight of 451.27 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile
PubChem CID23438034
Molecular FormulaC21H14IN3O
Molecular Weight451.27 g/mol
Exact Mass451.02
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(I)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C21H14IN3O/c22-17-3-6-19-20(10-17)24-12-16(11-23)21(19)25-18-4-1-14(2-5-18)9-15-7-8-26-13-15/h1-8,10,12-13H,9H2,(H,24,25)
InChIKeyGBLJFUUODRYFDW-UHFFFAOYSA-N
XLogP5.64
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.27
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Cyano-N-(5-quinolinyl)-3-(5-(3-(trifluoromethyl)phenyl)-2-furyl)acrylamide
CID 1183104
6-(furan-3-yl)-N-phenylquinazolin-4-amine
CID 3232653
4-[[4-[3-(2-Furylmethylamino)propylamino]-7-quinolyl]methyl]benzonitrile
CID 56593674
N'-(7-benzyl-4-quinolyl)-N-(2-furylmethyl)propane-1,3-diamine
CID 56593823
N-(2-furylmethyl)-N'-(7-phenethyl-4-quinolyl)propane-1,3-diamine
CID 56594074
N'-[7-(cyclohexylmethyl)-4-quinolyl]-N-(2-furylmethyl)propane-1,3-diamine
CID 56594078
N-(2-furylmethyl)-N'-(7-phenyl-4-quinolyl)propane-1,3-diamine
CID 56594359
N-[5-[9-(furan-3-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
CID 73776205
2-cyano-3-(furan-2-yl)-N-(quinolin-5-yl)prop-2-enamide
CID 5548051
CID 15944735
CID 15944735
6-(furan-2-yl)-N-(4-phenoxyphenyl)quinolin-4-amine
CID 44532133
3-(5-(4-Chlorophenyl)-2-furyl)-2-cyano-N-(5-quinolinyl)acrylamide
CID 1373007

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile (CID 23438034) is 4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile is N#Cc1cnc2cc(I)ccc2c1Nc1ccc(Cc2ccoc2)cc1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile?
The InChIKey is GBLJFUUODRYFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14IN3O/c22-17-3-6-19-20(10-17)24-12-16(11-23)21(19)25-18-4-1-14(2-5-18)9-15-7-8-26-13-15/h1-8,10,12-13H,9H2,(H,24,25).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile has a molecular weight of 451.27 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile is sourced from PubChem (CID 23438034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).