2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide

C21H31N5O2 — CID 67477452

IUPAC2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide
SMILESCC1(C)CC(CC2(c3nc4c(C(N)=O)cccc4[nH]3)CCCN2)C(C)(C)N1O
InChIInChI=1S/C21H31N5O2/c1-19(2)11-13(20(3,4)26(19)28)12-21(9-6-10-23-21)18-24-15-8-5-7-14(17(22)27)16(15)25-18/h5,7-8,13,23,28H,6,9-12H2,1-4H3,(H2,22,27)(H,24,25)
InChIKeyNIWMKIIDJDOLGO-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.90
Rot. Bonds4

About 2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide

2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 67477452) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide
PubChem CID67477452
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide
SMILESCC1(C)CC(CC2(c3nc4c(C(N)=O)cccc4[nH]3)CCCN2)C(C)(C)N1O
InChIInChI=1S/C21H31N5O2/c1-19(2)11-13(20(3,4)26(19)28)12-21(9-6-10-23-21)18-24-15-8-5-7-14(17(22)27)16(15)25-18/h5,7-8,13,23,28H,6,9-12H2,1-4H3,(H2,22,27)(H,24,25)
InChIKeyNIWMKIIDJDOLGO-UHFFFAOYSA-N
XLogP2.90
TPSA107.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide (CID 67477452) is 2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide is CC1(C)CC(CC2(c3nc4c(C(N)=O)cccc4[nH]3)CCCN2)C(C)(C)N1O.
What is the InChIKey of 2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is NIWMKIIDJDOLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-19(2)11-13(20(3,4)26(19)28)12-21(9-6-10-23-21)18-24-15-8-5-7-14(17(22)27)16(15)25-18/h5,7-8,13,23,28H,6,9-12H2,1-4H3,(H2,22,27)(H,24,25).
What are the key properties of 2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide?
2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 67477452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).