ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate

C29H40N2O4 — CID 21261792

IUPACethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate
SMILESCCCC(NC(=O)Cc1ccc(C(=O)OCC)c(OCC)c1)c1ccccc1N1CCCCCC1
InChIInChI=1S/C29H40N2O4/c1-4-13-25(23-14-9-10-15-26(23)31-18-11-7-8-12-19-31)30-28(32)21-22-16-17-24(29(33)35-6-3)27(20-22)34-5-2/h9-10,14-17,20,25H,4-8,11-13,18-19,21H2,1-3H3,(H,30,32)
InChIKeyGMMMMCYQGNQOIS-UHFFFAOYSA-N
MW480.65 g/mol
LogP5.84
Rot. Bonds11

About ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate

ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate (PubChem CID 21261792) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate
PubChem CID21261792
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Nameethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate
SMILESCCCC(NC(=O)Cc1ccc(C(=O)OCC)c(OCC)c1)c1ccccc1N1CCCCCC1
InChIInChI=1S/C29H40N2O4/c1-4-13-25(23-14-9-10-15-26(23)31-18-11-7-8-12-19-31)30-28(32)21-22-16-17-24(29(33)35-6-3)27(20-22)34-5-2/h9-10,14-17,20,25H,4-8,11-13,18-19,21H2,1-3H3,(H,30,32)
InChIKeyGMMMMCYQGNQOIS-UHFFFAOYSA-N
XLogP5.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate with MolForge

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Related Compounds

ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate
CID 152593308
ethyl 4-[2-[[2-cyclobutyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoate
CID 10529183
ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate
CID 21261858
2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid
CID 21261795
2-ethoxy-4-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)-2-propan-2-yloxyethyl]amino]ethyl]benzoic acid
CID 70438771
[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
CID 118726958
4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
CID 10648847
sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate
CID 159935064
2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553
2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid
CID 143560523
3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid
CID 58625223
2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
CID 176540437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate?
The IUPAC name of ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate (CID 21261792) is ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate.
What is the SMILES notation for ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate?
The canonical SMILES for ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate is CCCC(NC(=O)Cc1ccc(C(=O)OCC)c(OCC)c1)c1ccccc1N1CCCCCC1.
What is the InChIKey of ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate?
The InChIKey is GMMMMCYQGNQOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-4-13-25(23-14-9-10-15-26(23)31-18-11-7-8-12-19-31)30-28(32)21-22-16-17-24(29(33)35-6-3)27(20-22)34-5-2/h9-10,14-17,20,25H,4-8,11-13,18-19,21H2,1-3H3,(H,30,32).
What are the key properties of ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate?
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate has a molecular weight of 480.65 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate is sourced from PubChem (CID 21261792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).