2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile

C21H21N5 — CID 90667022

IUPAC2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESCN(C)CCCNc1ccc2cc(C#N)c3nc4ccccc4n3c2c1
InChIInChI=1S/C21H21N5/c1-25(2)11-5-10-23-17-9-8-15-12-16(14-22)21-24-18-6-3-4-7-19(18)26(21)20(15)13-17/h3-4,6-9,12-13,23H,5,10-11H2,1-2H3
InChIKeyWMCPMLPPMAMDBD-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.88
Rot. Bonds5

About 2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile

2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile (PubChem CID 90667022) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile
PubChem CID90667022
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile
SMILESCN(C)CCCNc1ccc2cc(C#N)c3nc4ccccc4n3c2c1
InChIInChI=1S/C21H21N5/c1-25(2)11-5-10-23-17-9-8-15-12-16(14-22)21-24-18-6-3-4-7-19(18)26(21)20(15)13-17/h3-4,6-9,12-13,23H,5,10-11H2,1-2H3
InChIKeyWMCPMLPPMAMDBD-UHFFFAOYSA-N
XLogP3.88
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(propan-2-ylamino)benzimidazolo[1,2-a]quinoline-6-carbonitrile
CID 134135496
16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 2999428
4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile
CID 114001772
2-(4,4-dimethylpiperazin-4-ium-1-yl)benzimidazolo[1,2-a]quinoline-6-carbonitrile iodide
CID 90667029
1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3332921
2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797062
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
16-[3-(diethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 3157183
1-[3-(diethylamino)propylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3780174
1-[2-(dimethylamino)ethylamino]-3-methyl-2-prop-2-enylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 664345
2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
CID 118509849
1-(methylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 161329492

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The IUPAC name of 2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile (CID 90667022) is 2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile is CN(C)CCCNc1ccc2cc(C#N)c3nc4ccccc4n3c2c1.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile?
The InChIKey is WMCPMLPPMAMDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-25(2)11-5-10-23-17-9-8-15-12-16(14-22)21-24-18-6-3-4-7-19(18)26(21)20(15)13-17/h3-4,6-9,12-13,23H,5,10-11H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile?
2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]benzimidazolo[1,2-a]quinoline-6-carbonitrile is sourced from PubChem (CID 90667022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).