ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate

C16H23N3O2 — CID 82336165

IUPACethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate
SMILESCCOC(=O)CCN(C)C(C)c1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C16H23N3O2/c1-5-21-15(20)8-9-19(4)12(3)16-17-13-7-6-11(2)10-14(13)18-16/h6-7,10,12H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyPKUOLIWOVYIWEJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.82
Rot. Bonds6

About ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate

ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate (PubChem CID 82336165) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate
PubChem CID82336165
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nameethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate
SMILESCCOC(=O)CCN(C)C(C)c1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C16H23N3O2/c1-5-21-15(20)8-9-19(4)12(3)16-17-13-7-6-11(2)10-14(13)18-16/h6-7,10,12H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyPKUOLIWOVYIWEJ-UHFFFAOYSA-N
XLogP2.82
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-2-(6-methyl-1H-benzimidazol-2-yl)butanoate
CID 79474874
3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid
CID 82336086
2-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]ethanol
CID 82336077
methanol;(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethanamine
CID 143560224
ethyl 2-[(6-methyl-1H-benzimidazol-2-yl)amino]acetate
CID 82562533
(1R,2R)-1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 1090298
1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 653921
1-(6-methyl-1H-benzimidazol-2-yl)ethylphosphonic acid
CID 23453418
N-benzyl-N-ethyl-1-(6-methyl-1H-benzimidazol-2-yl)ethanamine
CID 82336142
3-methyl-1-(6-methyl-1H-benzimidazol-2-yl)butan-1-amine
CID 43379497
2-[(2R)-1-methoxypropan-2-yl]-6-methyl-1H-benzimidazole
CID 143794586
2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide
CID 146094480

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate?
The IUPAC name of ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate (CID 82336165) is ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate is CCOC(=O)CCN(C)C(C)c1nc2ccc(C)cc2[nH]1.
What is the InChIKey of ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate?
The InChIKey is PKUOLIWOVYIWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-21-15(20)8-9-19(4)12(3)16-17-13-7-6-11(2)10-14(13)18-16/h6-7,10,12H,5,8-9H2,1-4H3,(H,17,18).
What are the key properties of ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate?
ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate has a molecular weight of 289.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]propanoate is sourced from PubChem (CID 82336165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).