2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate

C23H29NO2 — CID 153469214

IUPAC2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCN(C)c1ccc(/C=C/Cc2ccccc2)cc1
InChIInChI=1S/C23H29NO2/c1-4-19(2)23(25)26-18-17-24(3)22-15-13-21(14-16-22)12-8-11-20-9-6-5-7-10-20/h5-10,12-16,19H,4,11,17-18H2,1-3H3/b12-8+
InChIKeyIKGAWULMCCSQOZ-XYOKQWHBSA-N
MW351.49 g/mol
LogP4.97
Rot. Bonds9

About 2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate

2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate (PubChem CID 153469214) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate
PubChem CID153469214
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCN(C)c1ccc(/C=C/Cc2ccccc2)cc1
InChIInChI=1S/C23H29NO2/c1-4-19(2)23(25)26-18-17-24(3)22-15-13-21(14-16-22)12-8-11-20-9-6-5-7-10-20/h5-10,12-16,19H,4,11,17-18H2,1-3H3/b12-8+
InChIKeyIKGAWULMCCSQOZ-XYOKQWHBSA-N
XLogP4.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

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CID 62156
Carfentanil C-11
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[2-(N-ethylanilino)-2-oxoethyl] 3-phenylpropanoate
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Ethyl N-phenyl-N-(phenylmethyl)carbamate
CID 222541
1-[4-(Dimethylamino)benzyl]isonipecotic acid ethyl ester
CID 763998
N,N-dimethyl-4-(2-morpholin-4-ylethyl)aniline
CID 3830898
2-(18F)fluoroethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 11495577
[4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl acetate
CID 14494438
[1-(2-phenylethyl)-4-(N-propanoylanilino)piperidin-4-yl]methyl acetate
CID 14494454
[4-(N-acetylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl propanoate
CID 14494456
[4-(N-butanoylanilino)-1-(2-phenylethyl)piperidin-4-yl]methyl butanoate
CID 14494458
[4-[N-(2-methylpropanoyl)anilino]-1-(2-phenylethyl)piperidin-4-yl]methyl 2-methylpropanoate
CID 14494460

Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate?
The IUPAC name of 2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate (CID 153469214) is 2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCN(C)c1ccc(/C=C/Cc2ccccc2)cc1.
What is the InChIKey of 2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate?
The InChIKey is IKGAWULMCCSQOZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H29NO2/c1-4-19(2)23(25)26-18-17-24(3)22-15-13-21(14-16-22)12-8-11-20-9-6-5-7-10-20/h5-10,12-16,19H,4,11,17-18H2,1-3H3/b12-8+.
What are the key properties of 2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate?
2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate has a molecular weight of 351.49 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-[(E)-3-phenylprop-1-enyl]anilino]ethyl 2-methylbutanoate is sourced from PubChem (CID 153469214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).