ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate

C23H30N2O5 — CID 16608706

IUPACethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(CC)Cc2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C23H30N2O5/c1-5-25(15-17-8-13-20(29-6-2)21(14-17)28-4)16-22(26)24-19-11-9-18(10-12-19)23(27)30-7-3/h8-14H,5-7,15-16H2,1-4H3,(H,24,26)
InChIKeyXVLXHUBTCBDPDN-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.73
Rot. Bonds11

About ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate

ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate (PubChem CID 16608706) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate
PubChem CID16608706
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nameethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(CC)Cc2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C23H30N2O5/c1-5-25(15-17-8-13-20(29-6-2)21(14-17)28-4)16-22(26)24-19-11-9-18(10-12-19)23(27)30-7-3/h8-14H,5-7,15-16H2,1-4H3,(H,24,26)
InChIKeyXVLXHUBTCBDPDN-UHFFFAOYSA-N
XLogP3.73
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9100437
methyl 4-[[2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetyl]amino]benzoate
CID 9349462
N-(1,3-benzodioxol-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620402
N-(2,3-dimethylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18151887
N-(2-chloro-4-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18151896
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 18229693
N-(2,6-dichloro-3-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620409
2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 16608752
2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18151902
N-cyclopropyl-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 31691063
2-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16620475
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate (CID 16608706) is ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(CC)Cc2ccc(OCC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate?
The InChIKey is XVLXHUBTCBDPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-5-25(15-17-8-13-20(29-6-2)21(14-17)28-4)16-22(26)24-19-11-9-18(10-12-19)23(27)30-7-3/h8-14H,5-7,15-16H2,1-4H3,(H,24,26).
What are the key properties of ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate has a molecular weight of 414.50 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]amino]benzoate is sourced from PubChem (CID 16608706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).