[3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate

C22H27N3O2 — CID 46982568

IUPAC[3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate
SMILESCC(=O)OCc1c(C)cc(C)c(CNC(C)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C22H27N3O2/c1-13-10-14(2)19(12-27-17(5)26)15(3)18(13)11-23-16(4)22-24-20-8-6-7-9-21(20)25-22/h6-10,16,23H,11-12H2,1-5H3,(H,24,25)
InChIKeyMVCYVVZDUSWGOA-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.40
Rot. Bonds6

About [3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate

[3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate (PubChem CID 46982568) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate.

Molecular Properties

Compound Name[3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate
PubChem CID46982568
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name[3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate
SMILESCC(=O)OCc1c(C)cc(C)c(CNC(C)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C22H27N3O2/c1-13-10-14(2)19(12-27-17(5)26)15(3)18(13)11-23-16(4)22-24-20-8-6-7-9-21(20)25-22/h6-10,16,23H,11-12H2,1-5H3,(H,24,25)
InChIKeyMVCYVVZDUSWGOA-UHFFFAOYSA-N
XLogP4.40
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]ethanamine
CID 60664275
1-(1H-benzimidazol-2-yl)-N-[(3-chloro-4-methylphenyl)methyl]ethanamine
CID 106816789
1-(1H-benzimidazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 60664241
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 104608892
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-propan-2-ylurea
CID 23548549
1-(1H-benzimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66397290
1-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-fluorophenyl)methyl]ethanamine
CID 114452848
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 73419908

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate?
The IUPAC name of [3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate (CID 46982568) is [3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate.
What is the SMILES notation for [3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate?
The canonical SMILES for [3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate is CC(=O)OCc1c(C)cc(C)c(CNC(C)c2nc3ccccc3[nH]2)c1C.
What is the InChIKey of [3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate?
The InChIKey is MVCYVVZDUSWGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-13-10-14(2)19(12-27-17(5)26)15(3)18(13)11-23-16(4)22-24-20-8-6-7-9-21(20)25-22/h6-10,16,23H,11-12H2,1-5H3,(H,24,25).
What are the key properties of [3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate?
[3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate has a molecular weight of 365.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]-2,4,6-trimethylphenyl]methyl acetate is sourced from PubChem (CID 46982568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).