4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile

C19H13N3O — CID 166629629

IUPAC4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile
SMILESC#Cc1cccc(Nc2c(C#N)cnc3cc(OC)ccc23)c1
InChIInChI=1S/C19H13N3O/c1-3-13-5-4-6-15(9-13)22-19-14(11-20)12-21-18-10-16(23-2)7-8-17(18)19/h1,4-10,12H,2H3,(H,21,22)
InChIKeyBQICFWVFOWXHJT-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.84
Rot. Bonds3

About 4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile

4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile (PubChem CID 166629629) has the molecular formula C19H13N3O and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile
PubChem CID166629629
Molecular FormulaC19H13N3O
Molecular Weight299.33 g/mol
Exact Mass299.11
IUPAC Name4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile
SMILESC#Cc1cccc(Nc2c(C#N)cnc3cc(OC)ccc23)c1
InChIInChI=1S/C19H13N3O/c1-3-13-5-4-6-15(9-13)22-19-14(11-20)12-21-18-10-16(23-2)7-8-17(18)19/h1,4-10,12H,2H3,(H,21,22)
InChIKeyBQICFWVFOWXHJT-UHFFFAOYSA-N
XLogP3.84
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768424
4-(4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
CID 50768736
6-fluoro-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768577
7-methoxy-4-(4-propan-2-ylanilino)quinoline-3-carbonitrile;hydrochloride
CID 146055680
2-(3-ethynylanilino)-4-methoxybenzonitrile
CID 81299122
6-methoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile;hydrochloride
CID 146055732
6-ethyl-4-(3-methoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 146055704
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile
CID 22466732
4-(3,5-dimethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 97032475
6-methoxy-4-(4-methylanilino)quinoline-3-carbonitrile
CID 50768369
7-methoxy-4-(2-methoxy-5-methylanilino)quinoline-3-carbonitrile
CID 50768609

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile (CID 166629629) is 4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile is C#Cc1cccc(Nc2c(C#N)cnc3cc(OC)ccc23)c1.
What is the InChIKey of 4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile?
The InChIKey is BQICFWVFOWXHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O/c1-3-13-5-4-6-15(9-13)22-19-14(11-20)12-21-18-10-16(23-2)7-8-17(18)19/h1,4-10,12H,2H3,(H,21,22).
What are the key properties of 4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile?
4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile has a molecular weight of 299.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 166629629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).