2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole

C14H18N2O — CID 123829845

IUPAC2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole
SMILESCCc1nc2ccccc2n1[C@H]1CCCOC1
InChIInChI=1S/C14H18N2O/c1-2-14-15-12-7-3-4-8-13(12)16(14)11-6-5-9-17-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3/t11-/m0/s1
InChIKeyNDUVVPVEINBFKG-NSHDSACASA-N
MW230.31 g/mol
LogP2.95
Rot. Bonds2

About 2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole

2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole (PubChem CID 123829845) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole
PubChem CID123829845
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole
SMILESCCc1nc2ccccc2n1[C@H]1CCCOC1
InChIInChI=1S/C14H18N2O/c1-2-14-15-12-7-3-4-8-13(12)16(14)11-6-5-9-17-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3/t11-/m0/s1
InChIKeyNDUVVPVEINBFKG-NSHDSACASA-N
XLogP2.95
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole?
The IUPAC name of 2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole (CID 123829845) is 2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole is CCc1nc2ccccc2n1[C@H]1CCCOC1.
What is the InChIKey of 2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole?
The InChIKey is NDUVVPVEINBFKG-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-14-15-12-7-3-4-8-13(12)16(14)11-6-5-9-17-10-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole?
2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole has a molecular weight of 230.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(3S)-oxan-3-yl]benzimidazole is sourced from PubChem (CID 123829845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).