N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide

C19H23N4O2+ — CID 7005817

IUPACN-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)nc1n2CC[NH+](Cc2ccco2)C1
InChIInChI=1S/C19H22N4O2/c1-2-4-19(24)20-14-6-7-17-16(11-14)21-18-13-22(8-9-23(17)18)12-15-5-3-10-25-15/h3,5-7,10-11H,2,4,8-9,12-13H2,1H3,(H,20,24)/p+1
InChIKeyJXKNCLZAZCCODQ-UHFFFAOYSA-O
MW339.42 g/mol
LogP1.97
Rot. Bonds5

About N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide

N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide (PubChem CID 7005817) has the molecular formula C19H23N4O2+ and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide
PubChem CID7005817
Molecular FormulaC19H23N4O2+
Molecular Weight339.42 g/mol
Exact Mass339.18
IUPAC NameN-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)nc1n2CC[NH+](Cc2ccco2)C1
InChIInChI=1S/C19H22N4O2/c1-2-4-19(24)20-14-6-7-17-16(11-14)21-18-13-22(8-9-23(17)18)12-15-5-3-10-25-15/h3,5-7,10-11H,2,4,8-9,12-13H2,1H3,(H,20,24)/p+1
InChIKeyJXKNCLZAZCCODQ-UHFFFAOYSA-O
XLogP1.97
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide?
The IUPAC name of N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide (CID 7005817) is N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide.
What is the SMILES notation for N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide?
The canonical SMILES for N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)nc1n2CC[NH+](Cc2ccco2)C1.
What is the InChIKey of N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide?
The InChIKey is JXKNCLZAZCCODQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O2/c1-2-4-19(24)20-14-6-7-17-16(11-14)21-18-13-22(8-9-23(17)18)12-15-5-3-10-25-15/h3,5-7,10-11H,2,4,8-9,12-13H2,1H3,(H,20,24)/p+1.
What are the key properties of N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide?
N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide has a molecular weight of 339.42 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-2-ium-8-yl]butanamide is sourced from PubChem (CID 7005817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).