methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate

C22H22N4O4 — CID 10454002

IUPACmethyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate
SMILESCOC(=O)C(/C(C)=N/NC(=O)Nc1ccccc1)C(C#N)(C(C)=O)c1ccccc1
InChIInChI=1S/C22H22N4O4/c1-15(25-26-21(29)24-18-12-8-5-9-13-18)19(20(28)30-3)22(14-23,16(2)27)17-10-6-4-7-11-17/h4-13,19H,1-3H3,(H2,24,26,29)/b25-15+
InChIKeyXIRKEPBSRZDUTL-MFKUBSTISA-N
MW406.44 g/mol
LogP3.02
Rot. Bonds7

About methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate

methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate (PubChem CID 10454002) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate
PubChem CID10454002
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namemethyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate
SMILESCOC(=O)C(/C(C)=N/NC(=O)Nc1ccccc1)C(C#N)(C(C)=O)c1ccccc1
InChIInChI=1S/C22H22N4O4/c1-15(25-26-21(29)24-18-12-8-5-9-13-18)19(20(28)30-3)22(14-23,16(2)27)17-10-6-4-7-11-17/h4-13,19H,1-3H3,(H2,24,26,29)/b25-15+
InChIKeyXIRKEPBSRZDUTL-MFKUBSTISA-N
XLogP3.02
TPSA120.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[(Z)-1-phenylethylideneamino]urea
CID 5407235
methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
1-phenyl-3-[(E)-1-(4-phenylphenyl)ethylideneamino]urea
CID 5375904
1-(butan-2-ylideneamino)-3-phenylurea
CID 904424
1-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3-phenylurea
CID 9241529
1-[(E)-1-(2-amino-4-hydroxy-1,3-selenazol-5-yl)ethylideneamino]-3-phenylurea
CID 177448798
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-phenylurea
CID 135643114
1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
CID 3710651
1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-phenylurea
CID 135557700
methyl N-(phenylcarbamoyl)carbamate
CID 13097714
methyl (2Z,3E)-3-(phenylcarbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
CID 134915238
3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid
CID 163212872

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate?
The IUPAC name of methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate (CID 10454002) is methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate.
What is the SMILES notation for methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate?
The canonical SMILES for methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate is COC(=O)C(/C(C)=N/NC(=O)Nc1ccccc1)C(C#N)(C(C)=O)c1ccccc1.
What is the InChIKey of methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate?
The InChIKey is XIRKEPBSRZDUTL-MFKUBSTISA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15(25-26-21(29)24-18-12-8-5-9-13-18)19(20(28)30-3)22(14-23,16(2)27)17-10-6-4-7-11-17/h4-13,19H,1-3H3,(H2,24,26,29)/b25-15+.
What are the key properties of methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate?
methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate has a molecular weight of 406.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-[(E)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]-4-oxo-3-phenylpentanoate is sourced from PubChem (CID 10454002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).