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

C21H13ClIN3O — CID 69374169

IUPAC4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(I)ccc2c1Nc1ccc(Cc2ccoc2)c(Cl)c1
InChIInChI=1S/C21H13ClIN3O/c22-19-9-17(3-1-14(19)7-13-5-6-27-12-13)26-21-15(10-24)11-25-20-8-16(23)2-4-18(20)21/h1-6,8-9,11-12H,7H2,(H,25,26)
InChIKeyNFMAQDBYOGGEER-UHFFFAOYSA-N
MW485.71 g/mol
LogP6.29
Rot. Bonds4

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

4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile (PubChem CID 69374169) has the molecular formula C21H13ClIN3O and a molecular weight of 485.71 g/mol. Its IUPAC name is 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile
PubChem CID69374169
Molecular FormulaC21H13ClIN3O
Molecular Weight485.71 g/mol
Exact Mass484.98
IUPAC Name4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(I)ccc2c1Nc1ccc(Cc2ccoc2)c(Cl)c1
InChIInChI=1S/C21H13ClIN3O/c22-19-9-17(3-1-14(19)7-13-5-6-27-12-13)26-21-15(10-24)11-25-20-8-16(23)2-4-18(20)21/h1-6,8-9,11-12H,7H2,(H,25,26)
InChIKeyNFMAQDBYOGGEER-UHFFFAOYSA-N
XLogP6.29
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
CID 23437867
4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
CID 23438340
7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile
CID 23438373
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(3-chloro-4-fluoroanilino)-6-ethylquinoline-3-carbonitrile;hydrochloride
CID 45283835
4-(4-chloro-3-fluoroanilino)-6-fluoro-1,7-naphthyridine-3-carbonitrile
CID 69183763
6-fluoro-4-(3-iodoanilino)-1,7-naphthyridine-3-carbonitrile
CID 69180760
4-(3-chloro-4-fluoroanilino)-6-[(4-cyanophenyl)methylamino]quinoline-3-carbonitrile
CID 69258656
N-[4-(3-chloro-4-morpholin-4-ylanilino)-3-cyano-7-methylquinolin-6-yl]acetamide
CID 158177329
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride
CID 146055642
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]quinoline-3-carbonitrile
CID 91299551

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile (CID 69374169) is 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile is N#Cc1cnc2cc(I)ccc2c1Nc1ccc(Cc2ccoc2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile?
The InChIKey is NFMAQDBYOGGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClIN3O/c22-19-9-17(3-1-14(19)7-13-5-6-27-12-13)26-21-15(10-24)11-25-20-8-16(23)2-4-18(20)21/h1-6,8-9,11-12H,7H2,(H,25,26).
What are the key properties of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile?
4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile has a molecular weight of 485.71 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile is sourced from PubChem (CID 69374169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).