methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate

C17H23ClN4O3 — CID 176563138

IUPACmethyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN(C(/C=C(\N)Cl)=C(N)N)C(C)CO2)cc1
InChIInChI=1S/C17H23ClN4O3/c1-10-9-25-14(8-22(10)13(16(20)21)7-15(18)19)11-3-5-12(6-4-11)17(23)24-2/h3-7,10,14H,8-9,19-21H2,1-2H3/b15-7-
InChIKeyXROCADGNXLYFQI-CHHVJCJISA-N
MW366.85 g/mol
LogP1.36
Rot. Bonds4

About methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate

methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate (PubChem CID 176563138) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate
PubChem CID176563138
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Namemethyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2CN(C(/C=C(\N)Cl)=C(N)N)C(C)CO2)cc1
InChIInChI=1S/C17H23ClN4O3/c1-10-9-25-14(8-22(10)13(16(20)21)7-15(18)19)11-3-5-12(6-4-11)17(23)24-2/h3-7,10,14H,8-9,19-21H2,1-2H3/b15-7-
InChIKeyXROCADGNXLYFQI-CHHVJCJISA-N
XLogP1.36
TPSA116.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate (CID 176563138) is methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate is COC(=O)c1ccc(C2CN(C(/C=C(\N)Cl)=C(N)N)C(C)CO2)cc1.
What is the InChIKey of methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate?
The InChIKey is XROCADGNXLYFQI-CHHVJCJISA-N. The full InChI is InChI=1S/C17H23ClN4O3/c1-10-9-25-14(8-22(10)13(16(20)21)7-15(18)19)11-3-5-12(6-4-11)17(23)24-2/h3-7,10,14H,8-9,19-21H2,1-2H3/b15-7-.
What are the key properties of methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate?
methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate has a molecular weight of 366.85 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-4-[(3E)-1,1,4-triamino-4-chlorobuta-1,3-dien-2-yl]morpholin-2-yl]benzoate is sourced from PubChem (CID 176563138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).