2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide

C26H28N2O5 — CID 87232801

IUPAC2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(C(OC(c2cccc(NC(=O)C(=C)C)c2)C2CO2)C2CO2)c1
InChIInChI=1S/C26H28N2O5/c1-15(2)25(29)27-19-9-5-7-17(11-19)23(21-13-31-21)33-24(22-14-32-22)18-8-6-10-20(12-18)28-26(30)16(3)4/h5-12,21-24H,1,3,13-14H2,2,4H3,(H,27,29)(H,28,30)
InChIKeyPATSISPPORYGIP-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.31
Rot. Bonds10

About 2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide

2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide (PubChem CID 87232801) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide
PubChem CID87232801
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(C(OC(c2cccc(NC(=O)C(=C)C)c2)C2CO2)C2CO2)c1
InChIInChI=1S/C26H28N2O5/c1-15(2)25(29)27-19-9-5-7-17(11-19)23(21-13-31-21)33-24(22-14-32-22)18-8-6-10-20(12-18)28-26(30)16(3)4/h5-12,21-24H,1,3,13-14H2,2,4H3,(H,27,29)(H,28,30)
InChIKeyPATSISPPORYGIP-UHFFFAOYSA-N
XLogP4.31
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-(2-methylprop-2-enoylamino)phenyl]propanamide
CID 102248474
N-[3-[2-(oxiran-2-yl)propyl]phenyl]acetamide
CID 175423992
[3-(2-methylprop-2-enoylamino)phenyl]azanium
CID 140585857
N-(3-anilinophenyl)-2-methylprop-2-enamide
CID 67511613
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide
CID 108746164
[(1S)-1-(3-acetamidophenyl)ethyl] (2S,3R)-2-prop-1-en-2-yloxolane-3-carboxylate
CID 100700693
2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide
CID 19366184
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylprop-2-enamide
CID 90480693
(E)-2-methyl-N-(3-propan-2-ylphenyl)but-2-enamide
CID 142547817
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809
propan-2-yl N-(3-propan-2-ylphenyl)carbamate
CID 15649383
N-[3-[1-[2-(2-methylprop-2-enoxy)ethylamino]ethyl]phenyl]acetamide
CID 115894064

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide (CID 87232801) is 2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide is C=C(C)C(=O)Nc1cccc(C(OC(c2cccc(NC(=O)C(=C)C)c2)C2CO2)C2CO2)c1.
What is the InChIKey of 2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is PATSISPPORYGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-15(2)25(29)27-19-9-5-7-17(11-19)23(21-13-31-21)33-24(22-14-32-22)18-8-6-10-20(12-18)28-26(30)16(3)4/h5-12,21-24H,1,3,13-14H2,2,4H3,(H,27,29)(H,28,30).
What are the key properties of 2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide?
2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 448.52 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[[3-(2-methylprop-2-enoylamino)phenyl]-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 87232801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).