1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate

C19H22N2O2 — CID 3142835

IUPAC1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate
SMILESO=C(OCc1nc2ccccc2[nH]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22N2O2/c22-18(19-8-12-5-13(9-19)7-14(6-12)10-19)23-11-17-20-15-3-1-2-4-16(15)21-17/h1-4,12-14H,5-11H2,(H,20,21)
InChIKeyGUVZHLGZXUAVJF-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.82
Rot. Bonds3

About 1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate

1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate (PubChem CID 3142835) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate
PubChem CID3142835
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate
SMILESO=C(OCc1nc2ccccc2[nH]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22N2O2/c22-18(19-8-12-5-13(9-19)7-14(6-12)10-19)23-11-17-20-15-3-1-2-4-16(15)21-17/h1-4,12-14H,5-11H2,(H,20,21)
InChIKeyGUVZHLGZXUAVJF-UHFFFAOYSA-N
XLogP3.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate (CID 3142835) is 1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate is O=C(OCc1nc2ccccc2[nH]1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate?
The InChIKey is GUVZHLGZXUAVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-18(19-8-12-5-13(9-19)7-14(6-12)10-19)23-11-17-20-15-3-1-2-4-16(15)21-17/h1-4,12-14H,5-11H2,(H,20,21).
What are the key properties of 1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate?
1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl adamantane-1-carboxylate is sourced from PubChem (CID 3142835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).