(Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide

C23H28N2O6 — CID 88734816

IUPAC(Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide
SMILESC/C(C(N)=O)=C(/C(N)=O)c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C23H28N2O6/c1-11(22(24)26)21(23(25)27)20-3-12(2-13-7-28-13)17(4-14-8-29-14)18(5-15-9-30-15)19(20)6-16-10-31-16/h3,13-16H,2,4-10H2,1H3,(H2,24,26)(H2,25,27)/b21-11-
InChIKeyDEBQJCXVAWVYAK-NHDPSOOVSA-N
MW428.49 g/mol
LogP0.20
Rot. Bonds11

About (Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide

(Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide (PubChem CID 88734816) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide.

Molecular Properties

Compound Name(Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide
PubChem CID88734816
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide
SMILESC/C(C(N)=O)=C(/C(N)=O)c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C23H28N2O6/c1-11(22(24)26)21(23(25)27)20-3-12(2-13-7-28-13)17(4-14-8-29-14)18(5-15-9-30-15)19(20)6-16-10-31-16/h3,13-16H,2,4-10H2,1H3,(H2,24,26)(H2,25,27)/b21-11-
InChIKeyDEBQJCXVAWVYAK-NHDPSOOVSA-N
XLogP0.20
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide 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

2,3-Bis(oxiran-2-ylmethyl)benzamide
CID 20196095
2,4,5,6-Tetrakis(oxiran-2-ylmethyl)benzene-1,3-dicarboxamide
CID 20196096
2-Cyclopropyl-3,5-bis(3-methoxypropyl)benzamide
CID 66895949
2-(2-Methoxyethyl)benzene-1,4-dicarboxamide
CID 67361563
1,3-Diethyl-6-methoxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 67425201
2-(Cyclohexen-1-yl)-4-(2-methoxypropyl)benzamide
CID 68831960
2,4-Bis(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 69371832
2-(1-Methoxypropan-2-yl)benzene-1,4-dicarboxamide
CID 69652573
2,4-Bis(2-ethoxyethyl)-5-methylbenzene-1,3-dicarboxamide
CID 87514102
2-(Oxiran-2-ylmethyl)benzene-1,4-dicarboxamide
CID 88736329
2-Methyl-3-[oxiran-2-yl(phenyl)methyl]benzamide
CID 131987179
2-[4-(Oxolan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 138579571

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide?
The IUPAC name of (Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide (CID 88734816) is (Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide.
What is the SMILES notation for (Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide?
The canonical SMILES for (Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide is C/C(C(N)=O)=C(/C(N)=O)c1cc(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1.
What is the InChIKey of (Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide?
The InChIKey is DEBQJCXVAWVYAK-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-11(22(24)26)21(23(25)27)20-3-12(2-13-7-28-13)17(4-14-8-29-14)18(5-15-9-30-15)19(20)6-16-10-31-16/h3,13-16H,2,4-10H2,1H3,(H2,24,26)(H2,25,27)/b21-11-.
What are the key properties of (Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide?
(Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide has a molecular weight of 428.49 g/mol, XLogP of 0.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-[2,3,4,5-tetrakis(oxiran-2-ylmethyl)phenyl]but-2-enediamide is sourced from PubChem (CID 88734816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).