N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide

C20H21N5O3 — CID 167896137

IUPACN-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
SMILESCC(CO)(Cn1cnc2ccccc21)NC(=O)c1ccc2nc(CO)[nH]c2c1
InChIInChI=1S/C20H21N5O3/c1-20(11-27,10-25-12-21-15-4-2-3-5-17(15)25)24-19(28)13-6-7-14-16(8-13)23-18(9-26)22-14/h2-8,12,26-27H,9-11H2,1H3,(H,22,23)(H,24,28)
InChIKeyHGYMJJQURSYTBA-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.59
Rot. Bonds6

About N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide

N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 167896137) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
PubChem CID167896137
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
SMILESCC(CO)(Cn1cnc2ccccc21)NC(=O)c1ccc2nc(CO)[nH]c2c1
InChIInChI=1S/C20H21N5O3/c1-20(11-27,10-25-12-21-15-4-2-3-5-17(15)25)24-19(28)13-6-7-14-16(8-13)23-18(9-26)22-14/h2-8,12,26-27H,9-11H2,1H3,(H,22,23)(H,24,28)
InChIKeyHGYMJJQURSYTBA-UHFFFAOYSA-N
XLogP1.59
TPSA116.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]propanamide
CID 136571287
N-[(2S)-1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(furan-2-yl)acetamide
CID 164632552
2-(hydroxymethyl)-N-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-3H-benzimidazole-5-carboxamide
CID 136566132
N-(3-anilino-3-oxopropyl)-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
CID 74240019
2-(hydroxymethyl)-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-3H-benzimidazole-5-carboxamide
CID 167978658
[6-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]methanol
CID 816966
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
2-(ethylaminomethyl)-N-methyl-3H-benzimidazole-5-carboxamide
CID 83949197
3-(benzimidazol-1-yl)-2-methyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoic acid
CID 136572132
N-(1H-benzimidazol-2-ylmethyl)-2,3-diethylquinoxaline-6-carboxamide
CID 21008774
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylindazole-3-carboxamide
CID 90648663

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide (CID 167896137) is N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide is CC(CO)(Cn1cnc2ccccc21)NC(=O)c1ccc2nc(CO)[nH]c2c1.
What is the InChIKey of N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is HGYMJJQURSYTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-20(11-27,10-25-12-21-15-4-2-3-5-17(15)25)24-19(28)13-6-7-14-16(8-13)23-18(9-26)22-14/h2-8,12,26-27H,9-11H2,1H3,(H,22,23)(H,24,28).
What are the key properties of N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide?
N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzimidazol-1-yl)-3-hydroxy-2-methylpropan-2-yl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 167896137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).