2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide

C13H16N4O — CID 51137868

IUPAC2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
SMILESCN1CC[C@H](c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIInChI=1S/C13H16N4O/c1-17-6-5-8(7-17)13-15-10-4-2-3-9(12(14)18)11(10)16-13/h2-4,8H,5-7H2,1H3,(H2,14,18)(H,15,16)/t8-/m0/s1
InChIKeyXLZIKGHREXFOFE-QMMMGPOBSA-N
MW244.30 g/mol
LogP1.08
Rot. Bonds2

About 2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide

2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 51137868) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
PubChem CID51137868
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
SMILESCN1CC[C@H](c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIInChI=1S/C13H16N4O/c1-17-6-5-8(7-17)13-15-10-4-2-3-9(12(14)18)11(10)16-13/h2-4,8H,5-7H2,1H3,(H2,14,18)(H,15,16)/t8-/m0/s1
InChIKeyXLZIKGHREXFOFE-QMMMGPOBSA-N
XLogP1.08
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide (CID 51137868) is 2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide is CN1CC[C@H](c2nc3c(C(N)=O)cccc3[nH]2)C1.
What is the InChIKey of 2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is XLZIKGHREXFOFE-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N4O/c1-17-6-5-8(7-17)13-15-10-4-2-3-9(12(14)18)11(10)16-13/h2-4,8H,5-7H2,1H3,(H2,14,18)(H,15,16)/t8-/m0/s1.
What are the key properties of 2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide?
2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 244.30 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 51137868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).