ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate

C29H34N2O4 — CID 58565103

IUPACethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)CCc2ccccc2)c1
InChIInChI=1S/C29H34N2O4/c1-5-31(27(32)15-13-22-10-8-7-9-11-22)20-24-16-21(3)12-14-25(24)26-17-23(18-28(33)35-6-2)19-30-29(26)34-4/h7-12,14,16-17,19H,5-6,13,15,18,20H2,1-4H3
InChIKeyVBYWUQFLRVAGIO-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.15
Rot. Bonds11

About ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate

ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate (PubChem CID 58565103) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate
PubChem CID58565103
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Nameethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)CCc2ccccc2)c1
InChIInChI=1S/C29H34N2O4/c1-5-31(27(32)15-13-22-10-8-7-9-11-22)20-24-16-21(3)12-14-25(24)26-17-23(18-28(33)35-6-2)19-30-29(26)34-4/h7-12,14,16-17,19H,5-6,13,15,18,20H2,1-4H3
InChIKeyVBYWUQFLRVAGIO-UHFFFAOYSA-N
XLogP5.15
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate (CID 58565103) is ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)CCc2ccccc2)c1.
What is the InChIKey of ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate?
The InChIKey is VBYWUQFLRVAGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-5-31(27(32)15-13-22-10-8-7-9-11-22)20-24-16-21(3)12-14-25(24)26-17-23(18-28(33)35-6-2)19-30-29(26)34-4/h7-12,14,16-17,19H,5-6,13,15,18,20H2,1-4H3.
What are the key properties of ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate?
ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate has a molecular weight of 474.60 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[[ethyl(3-phenylpropanoyl)amino]methyl]-4-methylphenyl]-6-methoxy-3-pyridinyl]acetate is sourced from PubChem (CID 58565103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).