3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide

C20H27N5O2 — CID 72875649

IUPAC3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide
SMILESCC(C)(C)C(Cn1ccnc1)NC(=O)CCn1c(CO)nc2ccccc21
InChIInChI=1S/C20H27N5O2/c1-20(2,3)17(12-24-11-9-21-14-24)23-19(27)8-10-25-16-7-5-4-6-15(16)22-18(25)13-26/h4-7,9,11,14,17,26H,8,10,12-13H2,1-3H3,(H,23,27)
InChIKeyYNACVAZXCINSSS-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.35
Rot. Bonds7

About 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide

3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide (PubChem CID 72875649) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide
PubChem CID72875649
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide
SMILESCC(C)(C)C(Cn1ccnc1)NC(=O)CCn1c(CO)nc2ccccc21
InChIInChI=1S/C20H27N5O2/c1-20(2,3)17(12-24-11-9-21-14-24)23-19(27)8-10-25-16-7-5-4-6-15(16)22-18(25)13-26/h4-7,9,11,14,17,26H,8,10,12-13H2,1-3H3,(H,23,27)
InChIKeyYNACVAZXCINSSS-UHFFFAOYSA-N
XLogP2.35
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 125172081
3-imidazo[1,2-a]pyridin-2-yl-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide
CID 74247075
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-4-(methylamino)butanamide
CID 60843290
3-(2-amino-1,3-thiazol-4-yl)-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide
CID 72913534
2-ethoxy-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)acetamide
CID 63001421
3-[3-(dimethylamino)-2-oxoquinoxalin-1-yl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 91951089
3-(benzimidazol-1-yl)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)propanamide
CID 122230767
4-amino-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-methylbutanamide
CID 81075326
N-(3,3-dimethylbutyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
CID 110899560
3-imidazol-1-yl-2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]propan-1-amine
CID 119110505
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea
CID 93233544
3-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-1-N-methylbenzene-1,3-dicarboxamide
CID 75373604

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide?
The IUPAC name of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide (CID 72875649) is 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide?
The canonical SMILES for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide is CC(C)(C)C(Cn1ccnc1)NC(=O)CCn1c(CO)nc2ccccc21.
What is the InChIKey of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide?
The InChIKey is YNACVAZXCINSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-20(2,3)17(12-24-11-9-21-14-24)23-19(27)8-10-25-16-7-5-4-6-15(16)22-18(25)13-26/h4-7,9,11,14,17,26H,8,10,12-13H2,1-3H3,(H,23,27).
What are the key properties of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide?
3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide has a molecular weight of 369.47 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)propanamide is sourced from PubChem (CID 72875649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).