3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile

C20H22N4O2 — CID 133315015

IUPAC3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCCOCC2CCCO2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C20H22N4O2/c1-14-11-19(22-8-10-25-13-15-5-4-9-26-15)24-18-7-3-2-6-17(18)23-20(24)16(14)12-21/h2-3,6-7,11,15,22H,4-5,8-10,13H2,1H3
InChIKeyPCFHYRLNMWZGLC-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.28
Rot. Bonds6

About 3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 133315015) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID133315015
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCCOCC2CCCO2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C20H22N4O2/c1-14-11-19(22-8-10-25-13-15-5-4-9-26-15)24-18-7-3-2-6-17(18)23-20(24)16(14)12-21/h2-3,6-7,11,15,22H,4-5,8-10,13H2,1H3
InChIKeyPCFHYRLNMWZGLC-UHFFFAOYSA-N
XLogP3.28
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 706064
1-[[(2R)-oxolan-2-yl]methylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 830181
3-methyl-1-(2-morpholin-4-ylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 743371
2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium
CID 4086177
3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95309621
3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 33373322
3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4745158
N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 60521222
1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133331927
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592266
4,6-dimethyl-N-[2-(oxolan-2-ylmethoxy)ethyl]pyrimidin-2-amine
CID 133315058

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 133315015) is 3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(NCCOCC2CCCO2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is PCFHYRLNMWZGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14-11-19(22-8-10-25-13-15-5-4-9-26-15)24-18-7-3-2-6-17(18)23-20(24)16(14)12-21/h2-3,6-7,11,15,22H,4-5,8-10,13H2,1H3.
What are the key properties of 3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 133315015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).