4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile

C21H20ClN3O2 — CID 10452463

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CO)cnc12
InChIInChI=1S/C21H20ClN3O2/c1-3-15-6-14(9-23)7-17-20(15)25-11-16(12-26)21(17)24-10-13-4-5-19(27-2)18(22)8-13/h4-8,11,26H,3,10,12H2,1-2H3,(H,24,25)
InChIKeyFRVZOZPYRXEOAD-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.44
Rot. Bonds6

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile (PubChem CID 10452463) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile
PubChem CID10452463
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile
SMILESCCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CO)cnc12
InChIInChI=1S/C21H20ClN3O2/c1-3-15-6-14(9-23)7-17-20(15)25-11-16(12-26)21(17)24-10-13-4-5-19(27-2)18(22)8-13/h4-8,11,26H,3,10,12H2,1-2H3,(H,24,25)
InChIKeyFRVZOZPYRXEOAD-UHFFFAOYSA-N
XLogP4.44
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile (CID 10452463) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile is CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CO)cnc12.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile?
The InChIKey is FRVZOZPYRXEOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-3-15-6-14(9-23)7-17-20(15)25-11-16(12-26)21(17)24-10-13-4-5-19(27-2)18(22)8-13/h4-8,11,26H,3,10,12H2,1-2H3,(H,24,25).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile has a molecular weight of 381.86 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-ethyl-3-(hydroxymethyl)quinoline-6-carbonitrile is sourced from PubChem (CID 10452463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).