2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide

C16H20N4O — CID 25229722

IUPAC2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide
SMILESCCN1C[C@@H]2CC[C@@]1(c1nc3c(C(N)=O)cccc3[nH]1)C2
InChIInChI=1S/C16H20N4O/c1-2-20-9-10-6-7-16(20,8-10)15-18-12-5-3-4-11(14(17)21)13(12)19-15/h3-5,10H,2,6-9H2,1H3,(H2,17,21)(H,18,19)/t10-,16+/m1/s1
InChIKeyVELFDEQXJVFAPG-HWPZZCPQSA-N
MW284.36 g/mol
LogP1.99
Rot. Bonds3

About 2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide

2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 25229722) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide
PubChem CID25229722
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide
SMILESCCN1C[C@@H]2CC[C@@]1(c1nc3c(C(N)=O)cccc3[nH]1)C2
InChIInChI=1S/C16H20N4O/c1-2-20-9-10-6-7-16(20,8-10)15-18-12-5-3-4-11(14(17)21)13(12)19-15/h3-5,10H,2,6-9H2,1H3,(H2,17,21)(H,18,19)/t10-,16+/m1/s1
InChIKeyVELFDEQXJVFAPG-HWPZZCPQSA-N
XLogP1.99
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide (CID 25229722) is 2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide is CCN1C[C@@H]2CC[C@@]1(c1nc3c(C(N)=O)cccc3[nH]1)C2.
What is the InChIKey of 2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is VELFDEQXJVFAPG-HWPZZCPQSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-20-9-10-6-7-16(20,8-10)15-18-12-5-3-4-11(14(17)21)13(12)19-15/h3-5,10H,2,6-9H2,1H3,(H2,17,21)(H,18,19)/t10-,16+/m1/s1.
What are the key properties of 2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide?
2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-2-ethyl-2-azabicyclo[2.2.1]heptan-1-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 25229722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).