[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C22H26N2O5 — CID 7999544

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C22H26N2O5/c1-5-6-16-7-12-19(20(13-16)27-4)28-15-22(26)29-14-21(25)23-17-8-10-18(11-9-17)24(2)3/h5-13H,14-15H2,1-4H3,(H,23,25)/b6-5+
InChIKeyBFVZLAQZGZKZLF-AATRIKPKSA-N
MW398.46 g/mol
LogP3.36
Rot. Bonds9

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 7999544) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
PubChem CID7999544
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C22H26N2O5/c1-5-6-16-7-12-19(20(13-16)27-4)28-15-22(26)29-14-21(25)23-17-8-10-18(11-9-17)24(2)3/h5-13H,14-15H2,1-4H3,(H,23,25)/b6-5+
InChIKeyBFVZLAQZGZKZLF-AATRIKPKSA-N
XLogP3.36
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907929
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 30034039
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7629390
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907903
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907755
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 9314320
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18279710
3-[4-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]phenoxy]propanamide
CID 55727070
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907900
N-(3-hydroxy-4-methoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 7478740
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8527680
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907923

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 7999544) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)OCC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The InChIKey is BFVZLAQZGZKZLF-AATRIKPKSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-5-6-16-7-12-19(20(13-16)27-4)28-15-22(26)29-14-21(25)23-17-8-10-18(11-9-17)24(2)3/h5-13H,14-15H2,1-4H3,(H,23,25)/b6-5+.
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 398.46 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 7999544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).