methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate

C13H23N3O2 — CID 66153078

IUPACmethyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)Cc1cncn1C(C)C
InChIInChI=1S/C13H23N3O2/c1-10(2)16-9-14-6-12(16)8-15(4)7-11(3)13(17)18-5/h6,9-11H,7-8H2,1-5H3
InChIKeySCYJZFMEIKSHNW-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.70
Rot. Bonds6

About methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate

methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate (PubChem CID 66153078) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate
PubChem CID66153078
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)Cc1cncn1C(C)C
InChIInChI=1S/C13H23N3O2/c1-10(2)16-9-14-6-12(16)8-15(4)7-11(3)13(17)18-5/h6,9-11H,7-8H2,1-5H3
InChIKeySCYJZFMEIKSHNW-UHFFFAOYSA-N
XLogP1.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate (CID 66153078) is methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate is COC(=O)C(C)CN(C)Cc1cncn1C(C)C.
What is the InChIKey of methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate?
The InChIKey is SCYJZFMEIKSHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(2)16-9-14-6-12(16)8-15(4)7-11(3)13(17)18-5/h6,9-11H,7-8H2,1-5H3.
What are the key properties of methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate?
methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate has a molecular weight of 253.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate is sourced from PubChem (CID 66153078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).