1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

C21H21N3O — CID 58464032

IUPAC1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)C2CCCCC21
InChIInChI=1S/C21H21N3O/c1-23-18-9-5-6-10-19(18)24(21(23)25)20-14-13-17(15-22-20)12-11-16-7-3-2-4-8-16/h2-4,7-8,13-15,18-19H,5-6,9-10H2,1H3
InChIKeyNEJNZWMONLOGMV-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.66
Rot. Bonds1

About 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 58464032) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID58464032
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)C2CCCCC21
InChIInChI=1S/C21H21N3O/c1-23-18-9-5-6-10-19(18)24(21(23)25)20-14-13-17(15-22-20)12-11-16-7-3-2-4-8-16/h2-4,7-8,13-15,18-19H,5-6,9-10H2,1H3
InChIKeyNEJNZWMONLOGMV-UHFFFAOYSA-N
XLogP3.66
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 58464032) is 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is CN1C(=O)N(c2ccc(C#Cc3ccccc3)cn2)C2CCCCC21.
What is the InChIKey of 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is NEJNZWMONLOGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-23-18-9-5-6-10-19(18)24(21(23)25)20-14-13-17(15-22-20)12-11-16-7-3-2-4-8-16/h2-4,7-8,13-15,18-19H,5-6,9-10H2,1H3.
What are the key properties of 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 331.42 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 58464032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).