methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate

C22H27NO5 — CID 92671993

IUPACmethyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate
SMILESCCOc1ccc(CCC(=O)Nc2cc(C(=O)OC)ccc2C)cc1OCC
InChIInChI=1S/C22H27NO5/c1-5-27-19-11-8-16(13-20(19)28-6-2)9-12-21(24)23-18-14-17(22(25)26-4)10-7-15(18)3/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3,(H,23,24)
InChIKeyIKCMKUAMHHOWAM-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.15
Rot. Bonds9

About methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate

methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate (PubChem CID 92671993) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate
PubChem CID92671993
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namemethyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate
SMILESCCOc1ccc(CCC(=O)Nc2cc(C(=O)OC)ccc2C)cc1OCC
InChIInChI=1S/C22H27NO5/c1-5-27-19-11-8-16(13-20(19)28-6-2)9-12-21(24)23-18-14-17(22(25)26-4)10-7-15(18)3/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3,(H,23,24)
InChIKeyIKCMKUAMHHOWAM-UHFFFAOYSA-N
XLogP4.15
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
CID 2673308
3-(4-butoxy-3-ethoxyphenyl)-N-(2,5-dimethylphenyl)propanamide
CID 2071769
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
methyl 3-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 7840872
methyl 3-[[2-(4-ethoxyphenyl)acetyl]amino]-4-methylbenzoate
CID 17191288
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
3-(3,4-diethoxyphenyl)-N-(2,5-dimethoxyphenyl)propanamide
CID 92677057
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
2-[3-(3,4-diethoxyphenyl)propanoylamino]benzamide
CID 30395458
methyl 3-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-4-methylbenzoate
CID 8920037
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
N-(2-ethoxyphenyl)-3-(4-methoxy-3-methylphenyl)propanamide
CID 100573859

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate (CID 92671993) is methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate is CCOc1ccc(CCC(=O)Nc2cc(C(=O)OC)ccc2C)cc1OCC.
What is the InChIKey of methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate?
The InChIKey is IKCMKUAMHHOWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-27-19-11-8-16(13-20(19)28-6-2)9-12-21(24)23-18-14-17(22(25)26-4)10-7-15(18)3/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3,(H,23,24).
What are the key properties of methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate?
methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate has a molecular weight of 385.46 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate is sourced from PubChem (CID 92671993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).