[N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate

C24H28N2O5 — CID 22089989

IUPAC[N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate
SMILESC=CC(=O)OCN(C)c1ccc(COCc2ccc(N(C)COC(=O)C=C)cc2)cc1
InChIInChI=1S/C24H28N2O5/c1-5-23(27)30-17-25(3)21-11-7-19(8-12-21)15-29-16-20-9-13-22(14-10-20)26(4)18-31-24(28)6-2/h5-14H,1-2,15-18H2,3-4H3
InChIKeyHBHZILOKNCUBQL-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.65
Rot. Bonds12

About [N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate

[N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate (PubChem CID 22089989) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate.

Molecular Properties

Compound Name[N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate
PubChem CID22089989
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate
SMILESC=CC(=O)OCN(C)c1ccc(COCc2ccc(N(C)COC(=O)C=C)cc2)cc1
InChIInChI=1S/C24H28N2O5/c1-5-23(27)30-17-25(3)21-11-7-19(8-12-21)15-29-16-20-9-13-22(14-10-20)26(4)18-31-24(28)6-2/h5-14H,1-2,15-18H2,3-4H3
InChIKeyHBHZILOKNCUBQL-UHFFFAOYSA-N
XLogP3.65
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate
CID 22089953
[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089867
[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
CID 58385641
2-[4-(diethylamino)phenyl]ethyl prop-2-enoate
CID 68773183
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate
CID 58937618
[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate
CID 59935337
[bis(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate
CID 58984040
[4-(1-butoxyethoxy)phenyl]methyl prop-2-enoate
CID 19782944

Frequently Asked Questions

What is the IUPAC name of [N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate?
The IUPAC name of [N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate (CID 22089989) is [N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate.
What is the SMILES notation for [N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate?
The canonical SMILES for [N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate is C=CC(=O)OCN(C)c1ccc(COCc2ccc(N(C)COC(=O)C=C)cc2)cc1.
What is the InChIKey of [N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate?
The InChIKey is HBHZILOKNCUBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-5-23(27)30-17-25(3)21-11-7-19(8-12-21)15-29-16-20-9-13-22(14-10-20)26(4)18-31-24(28)6-2/h5-14H,1-2,15-18H2,3-4H3.
What are the key properties of [N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate?
[N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate has a molecular weight of 424.50 g/mol, XLogP of 3.65, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate is sourced from PubChem (CID 22089989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).