N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide

C21H24N4O — CID 46268849

IUPACN-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(N2CCn3c(nc4ccccc43)C2)cc1C
InChIInChI=1S/C21H24N4O/c1-3-6-21(26)23-17-10-9-16(13-15(17)2)24-11-12-25-19-8-5-4-7-18(19)22-20(25)14-24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,26)
InChIKeyXTAPSVULJZDSHE-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.10
Rot. Bonds4

About N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide

N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide (PubChem CID 46268849) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide
PubChem CID46268849
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC NameN-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(N2CCn3c(nc4ccccc43)C2)cc1C
InChIInChI=1S/C21H24N4O/c1-3-6-21(26)23-17-10-9-16(13-15(17)2)24-11-12-25-19-8-5-4-7-18(19)22-20(25)14-24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,26)
InChIKeyXTAPSVULJZDSHE-UHFFFAOYSA-N
XLogP4.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide (CID 46268849) is N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide is CCCC(=O)Nc1ccc(N2CCn3c(nc4ccccc43)C2)cc1C.
What is the InChIKey of N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide?
The InChIKey is XTAPSVULJZDSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-3-6-21(26)23-17-10-9-16(13-15(17)2)24-11-12-25-19-8-5-4-7-18(19)22-20(25)14-24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,26).
What are the key properties of N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide?
N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide has a molecular weight of 348.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-methylphenyl]butanamide is sourced from PubChem (CID 46268849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).