methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate

C16H21N3O3 — CID 16974953

IUPACmethyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCNC(=O)C(C)C)nc2ccccc21
InChIInChI=1S/C16H21N3O3/c1-11(2)16(21)17-9-8-14-18-12-6-4-5-7-13(12)19(14)10-15(20)22-3/h4-7,11H,8-10H2,1-3H3,(H,17,21)
InChIKeyIVBONVWNEXZUKL-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.52
Rot. Bonds6

About methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate

methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate (PubChem CID 16974953) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate
PubChem CID16974953
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namemethyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CCNC(=O)C(C)C)nc2ccccc21
InChIInChI=1S/C16H21N3O3/c1-11(2)16(21)17-9-8-14-18-12-6-4-5-7-13(12)19(14)10-15(20)22-3/h4-7,11H,8-10H2,1-3H3,(H,17,21)
InChIKeyIVBONVWNEXZUKL-UHFFFAOYSA-N
XLogP1.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-[2-[5-(2-methylpropanoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16988772
N-[2-[1-[2-(2-methoxyanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide
CID 17030325
methyl 2-[2-[2-[(2-methoxybenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16976330
methyl 2-[2-[2-[(2-phenoxyacetyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16978586
propan-2-yl 2-[2-(2-acetamidoethyl)benzimidazol-1-yl]acetate
CID 16974242
2-methyl-N-[2-(1-prop-2-enylbenzimidazol-2-yl)ethyl]propanamide
CID 955336
methyl 2-[2-[2-(cyclohexanecarbonylamino)ethyl]benzimidazol-1-yl]acetate
CID 16975124
methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
CID 16995551
N-[2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide
CID 16974874
N-[2-[1-[2-[butyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide
CID 16974938
N-[2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylpropanamide
CID 976977
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 4754827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate (CID 16974953) is methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate is COC(=O)Cn1c(CCNC(=O)C(C)C)nc2ccccc21.
What is the InChIKey of methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate?
The InChIKey is IVBONVWNEXZUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(2)16(21)17-9-8-14-18-12-6-4-5-7-13(12)19(14)10-15(20)22-3/h4-7,11H,8-10H2,1-3H3,(H,17,21).
What are the key properties of methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate?
methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate has a molecular weight of 303.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(2-methylpropanoylamino)ethyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16974953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).