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

C25H26N4 — CID 3738495

IUPAC1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCc1ccc(Nc2cc(CCC)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C25H26N4/c1-3-5-9-18-12-14-20(15-13-18)27-24-16-19(8-4-2)21(17-26)25-28-22-10-6-7-11-23(22)29(24)25/h6-7,10-16,27H,3-5,8-9H2,1-2H3
InChIKeyRSFXPQHUGJYENF-UHFFFAOYSA-N
MW382.51 g/mol
LogP6.40
Rot. Bonds7

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

1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3738495) has the molecular formula C25H26N4 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3738495
Molecular FormulaC25H26N4
Molecular Weight382.51 g/mol
Exact Mass382.22
IUPAC Name1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCc1ccc(Nc2cc(CCC)c(C#N)c3nc4ccccc4n23)cc1
InChIInChI=1S/C25H26N4/c1-3-5-9-18-12-14-20(15-13-18)27-24-16-19(8-4-2)21(17-26)25-28-22-10-6-7-11-23(22)29(24)25/h6-7,10-16,27H,3-5,8-9H2,1-2H3
InChIKeyRSFXPQHUGJYENF-UHFFFAOYSA-N
XLogP6.40
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3738495) is 1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCc1ccc(Nc2cc(CCC)c(C#N)c3nc4ccccc4n23)cc1.
What is the InChIKey of 1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is RSFXPQHUGJYENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4/c1-3-5-9-18-12-14-20(15-13-18)27-24-16-19(8-4-2)21(17-26)25-28-22-10-6-7-11-23(22)29(24)25/h6-7,10-16,27H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 382.51 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3738495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).