(3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate

C21H23NO5 — CID 1218695

IUPAC(3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate
SMILESCCOC(=O)c1cccc(COC(=O)c2ccc(C)c(NC(=O)CC)c2)c1
InChIInChI=1S/C21H23NO5/c1-4-19(23)22-18-12-17(10-9-14(18)3)21(25)27-13-15-7-6-8-16(11-15)20(24)26-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,23)
InChIKeyHEBFCHPOJSAJSG-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.88
Rot. Bonds7

About (3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate

(3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate (PubChem CID 1218695) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate.

Molecular Properties

Compound Name(3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate
PubChem CID1218695
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate
SMILESCCOC(=O)c1cccc(COC(=O)c2ccc(C)c(NC(=O)CC)c2)c1
InChIInChI=1S/C21H23NO5/c1-4-19(23)22-18-12-17(10-9-14(18)3)21(25)27-13-15-7-6-8-16(11-15)20(24)26-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,23)
InChIKeyHEBFCHPOJSAJSG-UHFFFAOYSA-N
XLogP3.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[2-(4-ethylphenyl)acetyl]amino]-4-methylbenzoate
CID 100545556
(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319547
ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate
CID 154574450
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
4-methyl-3-(propanoylamino)benzoate
CID 4745923
ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate
CID 82353102
ethyl 3-(aminomethyl)benzoate
CID 15079215
4-methyl-3-(propanoylamino)-N-propan-2-ylbenzamide
CID 131895786
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 4-methyl-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]benzoate
CID 100757931

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate?
The IUPAC name of (3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate (CID 1218695) is (3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate.
What is the SMILES notation for (3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate?
The canonical SMILES for (3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate is CCOC(=O)c1cccc(COC(=O)c2ccc(C)c(NC(=O)CC)c2)c1.
What is the InChIKey of (3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate?
The InChIKey is HEBFCHPOJSAJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-19(23)22-18-12-17(10-9-14(18)3)21(25)27-13-15-7-6-8-16(11-15)20(24)26-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,23).
What are the key properties of (3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate?
(3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate has a molecular weight of 369.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate is sourced from PubChem (CID 1218695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).