1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

C25H26N4O2 — CID 988431

IUPAC1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(NCCc2ccc(OC)c(OC)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H26N4O2/c1-4-7-18-15-24(27-13-12-17-10-11-22(30-2)23(14-17)31-3)29-21-9-6-5-8-20(21)28-25(29)19(18)16-26/h5-6,8-11,14-15,27H,4,7,12-13H2,1-3H3
InChIKeyGOJIOBONRBDRPV-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.98
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 988431) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID988431
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(NCCc2ccc(OC)c(OC)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H26N4O2/c1-4-7-18-15-24(27-13-12-17-10-11-22(30-2)23(14-17)31-3)29-21-9-6-5-8-20(21)28-25(29)19(18)16-26/h5-6,8-11,14-15,27H,4,7,12-13H2,1-3H3
InChIKeyGOJIOBONRBDRPV-UHFFFAOYSA-N
XLogP4.98
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 988431) is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCc1cc(NCCc2ccc(OC)c(OC)c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is GOJIOBONRBDRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-4-7-18-15-24(27-13-12-17-10-11-22(30-2)23(14-17)31-3)29-21-9-6-5-8-20(21)28-25(29)19(18)16-26/h5-6,8-11,14-15,27H,4,7,12-13H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 988431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).