ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate

C16H22N4O3 — CID 46287068

IUPACethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C16H22N4O3/c1-3-23-15(21)8-9-17-16(22)18-10-11-20-12(2)19-13-6-4-5-7-14(13)20/h4-7H,3,8-11H2,1-2H3,(H2,17,18,22)
InChIKeyUDQHDVPTNHNYFK-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.60
Rot. Bonds7

About ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate

ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate (PubChem CID 46287068) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate
PubChem CID46287068
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nameethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C16H22N4O3/c1-3-23-15(21)8-9-17-16(22)18-10-11-20-12(2)19-13-6-4-5-7-14(13)20/h4-7H,3,8-11H2,1-2H3,(H2,17,18,22)
InChIKeyUDQHDVPTNHNYFK-UHFFFAOYSA-N
XLogP1.60
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-hydroxybutyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 111337075
tert-butyl N-[3-[2-(2-methylbenzimidazol-1-yl)ethylamino]-3-oxopropyl]carbamate
CID 40716757
N-[3-[2-(2-methylbenzimidazol-1-yl)ethylamino]-3-oxopropyl]benzamide
CID 26444000
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
hydrazinyl 3-(2-methylbenzimidazol-1-yl)propanoate
CID 66337324
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029
1-[(2-fluorophenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 38946290
(2S)-2-amino-4-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pentanamide
CID 61274419
1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 110909997
3-(2-methylbenzimidazol-1-yl)propanehydrazide
CID 4738084
6-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]hexanamide
CID 61275163
3-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 61276149

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate?
The IUPAC name of ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate (CID 46287068) is ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate is CCOC(=O)CCNC(=O)NCCn1c(C)nc2ccccc21.
What is the InChIKey of ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate?
The InChIKey is UDQHDVPTNHNYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-3-23-15(21)8-9-17-16(22)18-10-11-20-12(2)19-13-6-4-5-7-14(13)20/h4-7H,3,8-11H2,1-2H3,(H2,17,18,22).
What are the key properties of ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate?
ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate has a molecular weight of 318.38 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate is sourced from PubChem (CID 46287068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).