ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate

C14H18N3O4P — CID 24971098

IUPACethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate
SMILESCCOC(=O)C1=P(OC)(c2ccccc2)N(C(N)=O)N=C1C
InChIInChI=1S/C14H18N3O4P/c1-4-21-13(18)12-10(2)16-17(14(15)19)22(12,20-3)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,19)
InChIKeyMBGMLCAQFXSLMN-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.31
Rot. Bonds4

About ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate

ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate (PubChem CID 24971098) has the molecular formula C14H18N3O4P and a molecular weight of 323.29 g/mol. Its IUPAC name is ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate
PubChem CID24971098
Molecular FormulaC14H18N3O4P
Molecular Weight323.29 g/mol
Exact Mass323.10
IUPAC Nameethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate
SMILESCCOC(=O)C1=P(OC)(c2ccccc2)N(C(N)=O)N=C1C
InChIInChI=1S/C14H18N3O4P/c1-4-21-13(18)12-10(2)16-17(14(15)19)22(12,20-3)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,19)
InChIKeyMBGMLCAQFXSLMN-UHFFFAOYSA-N
XLogP1.31
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate
CID 56600248
ethyl 2-[10-(2-ethoxy-2-oxoethyl)-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaen-3-yl]acetate
CID 4065674
CID 158970570
CID 158970570
ethyl benzoate;phthalic acid
CID 159584831
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-aminopyridine-3-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate
CID 159950577
2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate
CID 161289500
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl benzoate;toluene
CID 23150750
chloroethane;ethyl benzoate
CID 91175503
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate?
The IUPAC name of ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate (CID 24971098) is ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate.
What is the SMILES notation for ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate?
The canonical SMILES for ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate is CCOC(=O)C1=P(OC)(c2ccccc2)N(C(N)=O)N=C1C.
What is the InChIKey of ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate?
The InChIKey is MBGMLCAQFXSLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N3O4P/c1-4-21-13(18)12-10(2)16-17(14(15)19)22(12,20-3)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,19).
What are the key properties of ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate?
ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate has a molecular weight of 323.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoyl-3-methoxy-5-methyl-3-phenyl-1,2-diaza-3λ5-phosphacyclopenta-3,5-diene-4-carboxylate is sourced from PubChem (CID 24971098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).