methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate

C17H22N4O5 — CID 18732214

IUPACmethyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1nc2ccc(NC(=O)CN(C)C)c(C)c2c(=O)o1
InChIInChI=1S/C17H22N4O5/c1-9-11(19-13(22)8-21(3)4)6-7-12-14(9)16(24)26-17(20-12)18-10(2)15(23)25-5/h6-7,10H,8H2,1-5H3,(H,18,20)(H,19,22)
InChIKeyCKCRVFFUEVTTMZ-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.97
Rot. Bonds6

About methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate

methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate (PubChem CID 18732214) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate
PubChem CID18732214
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Namemethyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1nc2ccc(NC(=O)CN(C)C)c(C)c2c(=O)o1
InChIInChI=1S/C17H22N4O5/c1-9-11(19-13(22)8-21(3)4)6-7-12-14(9)16(24)26-17(20-12)18-10(2)15(23)25-5/h6-7,10H,8H2,1-5H3,(H,18,20)(H,19,22)
InChIKeyCKCRVFFUEVTTMZ-UHFFFAOYSA-N
XLogP0.97
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate with MolForge

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Related Compounds

tert-butyl N-[2-[[1-[3-(dimethylamino)propylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 70095922
6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one
CID 23444568
tert-butyl N-[2-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
CID 70094932
2-(dimethylamino)-N-(5-methyl-1,3-oxazol-2-yl)acetamide
CID 148676209
2-(dimethylamino)-N-[5-[[2-(dimethylamino)acetyl]amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]acetamide
CID 70800134
2-(dimethylamino)-N-[2-methyl-3-[2-(5-methylfuran-2-yl)ethylcarbamoylamino]phenyl]acetamide
CID 72916440
2-(dimethylamino)-N-(5-ethyl-1,3-oxazol-2-yl)acetamide
CID 89347935
tert-butyl-[2-[[1-[2-(dimethylamino)ethyl-methylamino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamic acid
CID 23444320
N-(4-chloro-2-methylphenyl)-2-(dimethylamino)acetamide
CID 25250427
2-cyano-N-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]acetamide
CID 168521728
2-amino-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylpropanamide;hydrochloride
CID 119268362
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate?
The IUPAC name of methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate (CID 18732214) is methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate.
What is the SMILES notation for methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate?
The canonical SMILES for methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate is COC(=O)C(C)Nc1nc2ccc(NC(=O)CN(C)C)c(C)c2c(=O)o1.
What is the InChIKey of methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate?
The InChIKey is CKCRVFFUEVTTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-9-11(19-13(22)8-21(3)4)6-7-12-14(9)16(24)26-17(20-12)18-10(2)15(23)25-5/h6-7,10H,8H2,1-5H3,(H,18,20)(H,19,22).
What are the key properties of methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate?
methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate has a molecular weight of 362.39 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[[2-(dimethylamino)acetyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate is sourced from PubChem (CID 18732214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).