7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride

C20H20ClN3O — CID 146055680

IUPAC7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride
SMILESCOc1ccc2c(Nc3ccc(C(C)C)cc3)c(C#N)cnc2c1.Cl
InChIInChI=1S/C20H19N3O.ClH/c1-13(2)14-4-6-16(7-5-14)23-20-15(11-21)12-22-19-10-17(24-3)8-9-18(19)20;/h4-10,12-13H,1-3H3,(H,22,23);1H
InChIKeyBDFRNQIKFHIKBQ-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.40
Rot. Bonds4

About 7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride

7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride (PubChem CID 146055680) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride
PubChem CID146055680
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride
SMILESCOc1ccc2c(Nc3ccc(C(C)C)cc3)c(C#N)cnc2c1.Cl
InChIInChI=1S/C20H19N3O.ClH/c1-13(2)14-4-6-16(7-5-14)23-20-15(11-21)12-22-19-10-17(24-3)8-9-18(19)20;/h4-10,12-13H,1-3H3,(H,22,23);1H
InChIKeyBDFRNQIKFHIKBQ-UHFFFAOYSA-N
XLogP5.40
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
CID 50768736
6-methyl-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride
CID 146055600
6-methoxy-4-(4-methylanilino)quinoline-3-carbonitrile
CID 50768369
4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile
CID 166629629
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
4-(4-ethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 50768454
7-methoxy-4-(2-methoxy-5-methylanilino)quinoline-3-carbonitrile
CID 50768609
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
6-methoxy-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768424
4-(3,5-dimethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 97032475
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride?
The IUPAC name of 7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride (CID 146055680) is 7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride.
What is the SMILES notation for 7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride?
The canonical SMILES for 7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride is COc1ccc2c(Nc3ccc(C(C)C)cc3)c(C#N)cnc2c1.Cl.
What is the InChIKey of 7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride?
The InChIKey is BDFRNQIKFHIKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O.ClH/c1-13(2)14-4-6-16(7-5-14)23-20-15(11-21)12-22-19-10-17(24-3)8-9-18(19)20;/h4-10,12-13H,1-3H3,(H,22,23);1H.
What are the key properties of 7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride?
7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride is sourced from PubChem (CID 146055680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).