N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate

C15H23N3O3 — CID 143022350

IUPACN-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate
SMILESCCOC(C)(C)c1nc2ccc(N(C)C(C)=O)cc2[nH]1.O
InChIInChI=1S/C15H21N3O2.H2O/c1-6-20-15(3,4)14-16-12-8-7-11(9-13(12)17-14)18(5)10(2)19;/h7-9H,6H2,1-5H3,(H,16,17);1H2
InChIKeyJNHYAKVUBGIHKA-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.99
Rot. Bonds4

About N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate

N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate (PubChem CID 143022350) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate.

Molecular Properties

Compound NameN-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate
PubChem CID143022350
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate
SMILESCCOC(C)(C)c1nc2ccc(N(C)C(C)=O)cc2[nH]1.O
InChIInChI=1S/C15H21N3O2.H2O/c1-6-20-15(3,4)14-16-12-8-7-11(9-13(12)17-14)18(5)10(2)19;/h7-9H,6H2,1-5H3,(H,16,17);1H2
InChIKeyJNHYAKVUBGIHKA-UHFFFAOYSA-N
XLogP1.99
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethyl-3H-benzimidazol-5-yl)-N-methyl-2-(methylamino)acetamide
CID 82498230
2-amino-N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 82493565
2-chloro-N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 115161938
N-(3H-benzimidazol-5-yl)-N-methylacetamide
CID 110869162
2,2,2-trifluoro-N-methyl-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 115190207
2-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]-2-oxoacetic acid
CID 115141265
ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate
CID 8812284
3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid
CID 117042372
4-tert-butyl-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
CID 136955140
N-(3H-benzimidazol-5-yl)-N,3,3-trimethylbutanamide
CID 110869221
2-methyl-2-(6-methyl-1H-benzimidazol-2-yl)propanoic acid
CID 83857711
2-(1-hydroxy-2-methylpropan-2-yl)-3H-benzimidazole-5-carboxylic acid
CID 62735128

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate?
The IUPAC name of N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate (CID 143022350) is N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate.
What is the SMILES notation for N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate?
The canonical SMILES for N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate is CCOC(C)(C)c1nc2ccc(N(C)C(C)=O)cc2[nH]1.O.
What is the InChIKey of N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate?
The InChIKey is JNHYAKVUBGIHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.H2O/c1-6-20-15(3,4)14-16-12-8-7-11(9-13(12)17-14)18(5)10(2)19;/h7-9H,6H2,1-5H3,(H,16,17);1H2.
What are the key properties of N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate?
N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate has a molecular weight of 293.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethoxypropan-2-yl)-3H-benzimidazol-5-yl]-N-methylacetamide;hydrate is sourced from PubChem (CID 143022350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).