ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate

C28H35NO4 — CID 177366328

IUPACethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate
SMILESCC.CCOC(=O)c1ccc(NCC(Cc2ccccc2)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C26H29NO4.C2H6/c1-4-31-26(28)20-10-12-23(13-11-20)27-18-22(14-19-8-6-5-7-9-19)21-15-24(29-2)17-25(16-21)30-3;1-2/h5-13,15-17,22,27H,4,14,18H2,1-3H3;1-2H3
InChIKeyMZFJBCIJDDNMPF-UHFFFAOYSA-N
MW449.59 g/mol
LogP6.35
Rot. Bonds10

About ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate

ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate (PubChem CID 177366328) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate.

Molecular Properties

Compound Nameethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate
PubChem CID177366328
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Nameethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate
SMILESCC.CCOC(=O)c1ccc(NCC(Cc2ccccc2)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C26H29NO4.C2H6/c1-4-31-26(28)20-10-12-23(13-11-20)27-18-22(14-19-8-6-5-7-9-19)21-15-24(29-2)17-25(16-21)30-3;1-2/h5-13,15-17,22,27H,4,14,18H2,1-3H3;1-2H3
InChIKeyMZFJBCIJDDNMPF-UHFFFAOYSA-N
XLogP6.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate
CID 11477229
N-[(2S)-2-(3-methoxyphenyl)-3-phenylpropyl]benzamide
CID 11110747
ethyl 4-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
CID 28542875
ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate
CID 57174211
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[methoxy(phenyl)methoxy]benzoate
CID 174429075
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate?
The IUPAC name of ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate (CID 177366328) is ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate.
What is the SMILES notation for ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate?
The canonical SMILES for ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate is CC.CCOC(=O)c1ccc(NCC(Cc2ccccc2)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate?
The InChIKey is MZFJBCIJDDNMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4.C2H6/c1-4-31-26(28)20-10-12-23(13-11-20)27-18-22(14-19-8-6-5-7-9-19)21-15-24(29-2)17-25(16-21)30-3;1-2/h5-13,15-17,22,27H,4,14,18H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate?
ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate has a molecular weight of 449.59 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate is sourced from PubChem (CID 177366328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).