methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate

C17H25N3O4 — CID 119840953

IUPACmethyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate
SMILESCNCC(C)C(=O)Nc1ccc(N2CCOCC2)cc1C(=O)OC
InChIInChI=1S/C17H25N3O4/c1-12(11-18-2)16(21)19-15-5-4-13(10-14(15)17(22)23-3)20-6-8-24-9-7-20/h4-5,10,12,18H,6-9,11H2,1-3H3,(H,19,21)
InChIKeyBOFUTNREWMMNKL-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.10
Rot. Bonds6

About methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate

methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate (PubChem CID 119840953) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate
PubChem CID119840953
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namemethyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate
SMILESCNCC(C)C(=O)Nc1ccc(N2CCOCC2)cc1C(=O)OC
InChIInChI=1S/C17H25N3O4/c1-12(11-18-2)16(21)19-15-5-4-13(10-14(15)17(22)23-3)20-6-8-24-9-7-20/h4-5,10,12,18H,6-9,11H2,1-3H3,(H,19,21)
InChIKeyBOFUTNREWMMNKL-UHFFFAOYSA-N
XLogP1.10
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate?
The IUPAC name of methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate (CID 119840953) is methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate is CNCC(C)C(=O)Nc1ccc(N2CCOCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate?
The InChIKey is BOFUTNREWMMNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12(11-18-2)16(21)19-15-5-4-13(10-14(15)17(22)23-3)20-6-8-24-9-7-20/h4-5,10,12,18H,6-9,11H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate?
methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate has a molecular weight of 335.40 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate is sourced from PubChem (CID 119840953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).