[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

C22H27NO6 — CID 7558699

IUPAC[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(OC)c(OCC)c2)cc1
InChIInChI=1S/C22H27NO6/c1-5-27-18-10-7-16(8-11-18)14-23(3)21(24)15-29-22(25)17-9-12-19(26-4)20(13-17)28-6-2/h7-13H,5-6,14-15H2,1-4H3
InChIKeyKIKGZGHDLRTAHX-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.31
Rot. Bonds10

About [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 7558699) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID7558699
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(OC)c(OCC)c2)cc1
InChIInChI=1S/C22H27NO6/c1-5-27-18-10-7-16(8-11-18)14-23(3)21(24)15-29-22(25)17-9-12-19(26-4)20(13-17)28-6-2/h7-13H,5-6,14-15H2,1-4H3
InChIKeyKIKGZGHDLRTAHX-UHFFFAOYSA-N
XLogP3.31
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903773
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390239
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 55373143
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385868
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200491
methyl 4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethoxy]benzoate
CID 7965611
[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292126
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390256
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257405
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 9011158
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55325913

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (CID 7558699) is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is CCOc1ccc(CN(C)C(=O)COC(=O)c2ccc(OC)c(OCC)c2)cc1.
What is the InChIKey of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is KIKGZGHDLRTAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-5-27-18-10-7-16(8-11-18)14-23(3)21(24)15-29-22(25)17-9-12-19(26-4)20(13-17)28-6-2/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 401.46 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7558699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).