3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide

C23H30N6O — CID 58217104

IUPAC3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
SMILESCCN(C=CC(=O)Nc1ccc2ncn(-c3cncc(CC(C)(C)C)n3)c2c1)CC
InChIInChI=1S/C23H30N6O/c1-6-28(7-2)11-10-22(30)27-17-8-9-19-20(12-17)29(16-25-19)21-15-24-14-18(26-21)13-23(3,4)5/h8-12,14-16H,6-7,13H2,1-5H3,(H,27,30)
InChIKeySYEXBLNAWIWCQM-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.20
Rot. Bonds7

About 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide

3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (PubChem CID 58217104) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
PubChem CID58217104
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
SMILESCCN(C=CC(=O)Nc1ccc2ncn(-c3cncc(CC(C)(C)C)n3)c2c1)CC
InChIInChI=1S/C23H30N6O/c1-6-28(7-2)11-10-22(30)27-17-8-9-19-20(12-17)29(16-25-19)21-15-24-14-18(26-21)13-23(3,4)5/h8-12,14-16H,6-7,13H2,1-5H3,(H,27,30)
InChIKeySYEXBLNAWIWCQM-UHFFFAOYSA-N
XLogP4.20
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (CID 58217104) is 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide is CCN(C=CC(=O)Nc1ccc2ncn(-c3cncc(CC(C)(C)C)n3)c2c1)CC.
What is the InChIKey of 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The InChIKey is SYEXBLNAWIWCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-6-28(7-2)11-10-22(30)27-17-8-9-19-20(12-17)29(16-25-19)21-15-24-14-18(26-21)13-23(3,4)5/h8-12,14-16H,6-7,13H2,1-5H3,(H,27,30).
What are the key properties of 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide has a molecular weight of 406.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 58217104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).