4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide

C21H24N4O2 — CID 125442995

IUPAC4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
SMILESCN1CC[C@@H](N(C)C(=O)c2ccc(-c3ccc4nc(CO)[nH]c4c3)cc2)C1
InChIInChI=1S/C21H24N4O2/c1-24-10-9-17(12-24)25(2)21(27)15-5-3-14(4-6-15)16-7-8-18-19(11-16)23-20(13-26)22-18/h3-8,11,17,26H,9-10,12-13H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyPPHPOECXLNMXAT-QGZVFWFLSA-N
MW364.45 g/mol
LogP2.50
Rot. Bonds4

About 4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide

4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide (PubChem CID 125442995) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
PubChem CID125442995
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
SMILESCN1CC[C@@H](N(C)C(=O)c2ccc(-c3ccc4nc(CO)[nH]c4c3)cc2)C1
InChIInChI=1S/C21H24N4O2/c1-24-10-9-17(12-24)25(2)21(27)15-5-3-14(4-6-15)16-7-8-18-19(11-16)23-20(13-26)22-18/h3-8,11,17,26H,9-10,12-13H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyPPHPOECXLNMXAT-QGZVFWFLSA-N
XLogP2.50
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide (CID 125442995) is 4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide is CN1CC[C@@H](N(C)C(=O)c2ccc(-c3ccc4nc(CO)[nH]c4c3)cc2)C1.
What is the InChIKey of 4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide?
The InChIKey is PPHPOECXLNMXAT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-24-10-9-17(12-24)25(2)21(27)15-5-3-14(4-6-15)16-7-8-18-19(11-16)23-20(13-26)22-18/h3-8,11,17,26H,9-10,12-13H2,1-2H3,(H,22,23)/t17-/m1/s1.
What are the key properties of 4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide?
4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide has a molecular weight of 364.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 125442995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).