methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate

C17H28N4O3 — CID 91911676

IUPACmethyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NCCc1ncc(C)n1C1CCCCCC1
InChIInChI=1S/C17H28N4O3/c1-13-11-19-15(21(13)14-7-5-3-4-6-8-14)9-10-18-17(23)20-12-16(22)24-2/h11,14H,3-10,12H2,1-2H3,(H2,18,20,23)
InChIKeyPPBUADYSPGRJDY-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.10
Rot. Bonds6

About methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate

methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate (PubChem CID 91911676) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate
PubChem CID91911676
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Namemethyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NCCc1ncc(C)n1C1CCCCCC1
InChIInChI=1S/C17H28N4O3/c1-13-11-19-15(21(13)14-7-5-3-4-6-8-14)9-10-18-17(23)20-12-16(22)24-2/h11,14H,3-10,12H2,1-2H3,(H2,18,20,23)
InChIKeyPPBUADYSPGRJDY-UHFFFAOYSA-N
XLogP2.10
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate?
The IUPAC name of methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate (CID 91911676) is methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate.
What is the SMILES notation for methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate?
The canonical SMILES for methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate is COC(=O)CNC(=O)NCCc1ncc(C)n1C1CCCCCC1.
What is the InChIKey of methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate?
The InChIKey is PPBUADYSPGRJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13-11-19-15(21(13)14-7-5-3-4-6-8-14)9-10-18-17(23)20-12-16(22)24-2/h11,14H,3-10,12H2,1-2H3,(H2,18,20,23).
What are the key properties of methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate?
methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate has a molecular weight of 336.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-cycloheptyl-5-methylimidazol-2-yl)ethylcarbamoylamino]acetate is sourced from PubChem (CID 91911676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).