4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile

C21H19Cl2N3O2 — CID 10136640

IUPAC4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(NCc3ccc(Cl)c(Cl)c3)c2cc1OCC
InChIInChI=1S/C21H19Cl2N3O2/c1-3-27-19-8-15-18(9-20(19)28-4-2)25-12-14(10-24)21(15)26-11-13-5-6-16(22)17(23)7-13/h5-9,12H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyKSTABQDMPVWBQA-UHFFFAOYSA-N
MW416.31 g/mol
LogP5.82
Rot. Bonds7

About 4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile

4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile (PubChem CID 10136640) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile
PubChem CID10136640
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile
SMILESCCOc1cc2ncc(C#N)c(NCc3ccc(Cl)c(Cl)c3)c2cc1OCC
InChIInChI=1S/C21H19Cl2N3O2/c1-3-27-19-8-15-18(9-20(19)28-4-2)25-12-14(10-24)21(15)26-11-13-5-6-16(22)17(23)7-13/h5-9,12H,3-4,11H2,1-2H3,(H,25,26)
InChIKeyKSTABQDMPVWBQA-UHFFFAOYSA-N
XLogP5.82
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.31
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-4-(ethylamino)-7-methoxyquinoline-3-carbonitrile
CID 107623067
4-chloro-6,7-diethoxyquinoline-3-carbonitrile
CID 10778872
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]quinoline-3-carbonitrile
CID 133319468
6-chloro-4-[(2-ethoxy-4-pyridinyl)methylamino]quinoline-3-carbonitrile
CID 133316765
4-[(3-chloro-4-fluorophenyl)methylamino]-6-fluoro-1,7-naphthyridine-3-carbonitrile
CID 69316825
6-ethoxy-4-[(4-fluorophenyl)methylamino]quinoline-3-carbonitrile
CID 50768558
6-chloro-4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile;hydrochloride
CID 71779770
4-(1,3-benzodioxol-5-ylmethylamino)-6-ethoxyquinoline-3-carbonitrile
CID 50768588
4-(3-chloro-4-thiophen-2-ylanilino)-6,7-diethoxyquinoline-3-carbonitrile
CID 174393848
4-(benzylamino)-6-chloroquinoline-3-carbonitrile
CID 27371495
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile (CID 10136640) is 4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(NCc3ccc(Cl)c(Cl)c3)c2cc1OCC.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile?
The InChIKey is KSTABQDMPVWBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-3-27-19-8-15-18(9-20(19)28-4-2)25-12-14(10-24)21(15)26-11-13-5-6-16(22)17(23)7-13/h5-9,12H,3-4,11H2,1-2H3,(H,25,26).
What are the key properties of 4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile?
4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile has a molecular weight of 416.31 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylamino]-6,7-diethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 10136640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).