4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile

C24H23N3O4 — CID 22466732

IUPAC4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile
SMILESC#Cc1cccc(Nc2c(C#N)cnc3ccc(OCCOC)c(OCCOC)c23)c1
InChIInChI=1S/C24H23N3O4/c1-4-17-6-5-7-19(14-17)27-23-18(15-25)16-26-20-8-9-21(30-12-10-28-2)24(22(20)23)31-13-11-29-3/h1,5-9,14,16H,10-13H2,2-3H3,(H,26,27)
InChIKeyKVYCWMHOGHOGBV-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.88
Rot. Bonds10

About 4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile

4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile (PubChem CID 22466732) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile
PubChem CID22466732
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile
SMILESC#Cc1cccc(Nc2c(C#N)cnc3ccc(OCCOC)c(OCCOC)c23)c1
InChIInChI=1S/C24H23N3O4/c1-4-17-6-5-7-19(14-17)27-23-18(15-25)16-26-20-8-9-21(30-12-10-28-2)24(22(20)23)31-13-11-29-3/h1,5-9,14,16H,10-13H2,2-3H3,(H,26,27)
InChIKeyKVYCWMHOGHOGBV-UHFFFAOYSA-N
XLogP3.88
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile
CID 166629629
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
CID 69053180
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine
CID 123735864
6-methoxy-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768424
2-bromo-N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinolin-4-amine;hydrochloride
CID 175765223
6-amino-4-(4-fluoro-3-methylanilino)-7-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 70661673
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile (CID 22466732) is 4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile is C#Cc1cccc(Nc2c(C#N)cnc3ccc(OCCOC)c(OCCOC)c23)c1.
What is the InChIKey of 4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
The InChIKey is KVYCWMHOGHOGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-4-17-6-5-7-19(14-17)27-23-18(15-25)16-26-20-8-9-21(30-12-10-28-2)24(22(20)23)31-13-11-29-3/h1,5-9,14,16H,10-13H2,2-3H3,(H,26,27).
What are the key properties of 4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile has a molecular weight of 417.47 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylanilino)-5,6-bis(2-methoxyethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 22466732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).