ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate

C19H23NO4 — CID 101207114

IUPACethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate
SMILESCCOC(=O)CC(Nc1ccc(OC)cc1OC)c1ccccc1
InChIInChI=1S/C19H23NO4/c1-4-24-19(21)13-17(14-8-6-5-7-9-14)20-16-11-10-15(22-2)12-18(16)23-3/h5-12,17,20H,4,13H2,1-3H3
InChIKeyVZPUXVPTAOWABP-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.81
Rot. Bonds8

About ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate

ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate (PubChem CID 101207114) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate
PubChem CID101207114
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate
SMILESCCOC(=O)CC(Nc1ccc(OC)cc1OC)c1ccccc1
InChIInChI=1S/C19H23NO4/c1-4-24-19(21)13-17(14-8-6-5-7-9-14)20-16-11-10-15(22-2)12-18(16)23-3/h5-12,17,20H,4,13H2,1-3H3
InChIKeyVZPUXVPTAOWABP-UHFFFAOYSA-N
XLogP3.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline
CID 94714144
ethyl 3-anilino-3-(3,4-dimethoxyphenyl)propanoate
CID 10782581
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
2,4-dimethoxy-N-(1-phenylethyl)aniline
CID 11586940
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1309526
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
ethyl (3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoate
CID 140935430
2,5-dimethoxy-N-(1-phenylbutyl)aniline
CID 43099657
ethyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65233826
(2R)-N-(2,4-dimethoxyphenyl)-2-phenylpentanamide
CID 7697928
ethyl 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 18323152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate?
The IUPAC name of ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate (CID 101207114) is ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate?
The canonical SMILES for ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate is CCOC(=O)CC(Nc1ccc(OC)cc1OC)c1ccccc1.
What is the InChIKey of ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate?
The InChIKey is VZPUXVPTAOWABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-24-19(21)13-17(14-8-6-5-7-9-14)20-16-11-10-15(22-2)12-18(16)23-3/h5-12,17,20H,4,13H2,1-3H3.
What are the key properties of ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate?
ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate has a molecular weight of 329.40 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate is sourced from PubChem (CID 101207114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).