bis(2-carbamoylphenyl) propanedioate;but-2-ene

C21H22N2O6 — CID 162215150

IUPACbis(2-carbamoylphenyl) propanedioate;but-2-ene
SMILESCC=CC.NC(=O)c1ccccc1OC(=O)CC(=O)Oc1ccccc1C(N)=O
InChIInChI=1S/C17H14N2O6.C4H8/c18-16(22)10-5-1-3-7-12(10)24-14(20)9-15(21)25-13-8-4-2-6-11(13)17(19)23;1-3-4-2/h1-8H,9H2,(H2,18,22)(H2,19,23);3-4H,1-2H3
InChIKeyZTJAKMYUAGEJAK-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.37
Rot. Bonds6

About bis(2-carbamoylphenyl) propanedioate;but-2-ene

bis(2-carbamoylphenyl) propanedioate;but-2-ene (PubChem CID 162215150) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is bis(2-carbamoylphenyl) propanedioate;but-2-ene.

Molecular Properties

Compound Namebis(2-carbamoylphenyl) propanedioate;but-2-ene
PubChem CID162215150
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namebis(2-carbamoylphenyl) propanedioate;but-2-ene
SMILESCC=CC.NC(=O)c1ccccc1OC(=O)CC(=O)Oc1ccccc1C(N)=O
InChIInChI=1S/C17H14N2O6.C4H8/c18-16(22)10-5-1-3-7-12(10)24-14(20)9-15(21)25-13-8-4-2-6-11(13)17(19)23;1-3-4-2/h1-8H,9H2,(H2,18,22)(H2,19,23);3-4H,1-2H3
InChIKeyZTJAKMYUAGEJAK-UHFFFAOYSA-N
XLogP2.37
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(2-carbamoylphenyl) propanedioate;but-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-carbamoylphenyl) 4-(methylamino)butanoate
CID 175602268
(2-carbamoylphenyl) (2S)-2-aminopropanoate
CID 174745717
(2-carbamoylphenyl) hydrogen carbonate
CID 91199327
methyl 2-(2-carbamoylphenoxy)acetate
CID 2772027
2-(1-fluoroethoxy)benzamide
CID 57150200
2-(1-amino-1-oxobutan-2-yl)oxybenzamide
CID 62899921
2-[(2R)-3-hydroxy-2-methylpropoxy]benzamide
CID 154452638
propan-2-yl 2-(2-carbamoylphenoxy)acetate
CID 24633131
2-(2-oxoethoxy)benzamide
CID 21273663
2-propanoyloxybenzoate
CID 23200401
2-(2-carbamoylphenoxy)-3-methylbutanoic acid
CID 18073009
2-amino-3-(2-carbamoylphenoxy)propanoic acid
CID 65441784

Frequently Asked Questions

What is the IUPAC name of bis(2-carbamoylphenyl) propanedioate;but-2-ene?
The IUPAC name of bis(2-carbamoylphenyl) propanedioate;but-2-ene (CID 162215150) is bis(2-carbamoylphenyl) propanedioate;but-2-ene.
What is the SMILES notation for bis(2-carbamoylphenyl) propanedioate;but-2-ene?
The canonical SMILES for bis(2-carbamoylphenyl) propanedioate;but-2-ene is CC=CC.NC(=O)c1ccccc1OC(=O)CC(=O)Oc1ccccc1C(N)=O.
What is the InChIKey of bis(2-carbamoylphenyl) propanedioate;but-2-ene?
The InChIKey is ZTJAKMYUAGEJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6.C4H8/c18-16(22)10-5-1-3-7-12(10)24-14(20)9-15(21)25-13-8-4-2-6-11(13)17(19)23;1-3-4-2/h1-8H,9H2,(H2,18,22)(H2,19,23);3-4H,1-2H3.
What are the key properties of bis(2-carbamoylphenyl) propanedioate;but-2-ene?
bis(2-carbamoylphenyl) propanedioate;but-2-ene has a molecular weight of 398.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carbamoylphenyl) propanedioate;but-2-ene is sourced from PubChem (CID 162215150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).