diethyl 2-[(4-ethoxyanilino)methyl]propanedioate

C16H23NO5 — CID 10244822

IUPACdiethyl 2-[(4-ethoxyanilino)methyl]propanedioate
SMILESCCOC(=O)C(CNc1ccc(OCC)cc1)C(=O)OCC
InChIInChI=1S/C16H23NO5/c1-4-20-13-9-7-12(8-10-13)17-11-14(15(18)21-5-2)16(19)22-6-3/h7-10,14,17H,4-6,11H2,1-3H3
InChIKeyYJPBLPZTYZZFJQ-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.24
Rot. Bonds9

About diethyl 2-[(4-ethoxyanilino)methyl]propanedioate

diethyl 2-[(4-ethoxyanilino)methyl]propanedioate (PubChem CID 10244822) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is diethyl 2-[(4-ethoxyanilino)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-ethoxyanilino)methyl]propanedioate
PubChem CID10244822
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namediethyl 2-[(4-ethoxyanilino)methyl]propanedioate
SMILESCCOC(=O)C(CNc1ccc(OCC)cc1)C(=O)OCC
InChIInChI=1S/C16H23NO5/c1-4-20-13-9-7-12(8-10-13)17-11-14(15(18)21-5-2)16(19)22-6-3/h7-10,14,17H,4-6,11H2,1-3H3
InChIKeyYJPBLPZTYZZFJQ-UHFFFAOYSA-N
XLogP2.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961932
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385
methyl 2-bromo-3-(4-ethoxyanilino)propanoate
CID 103231740
(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol
CID 7230989
diethyl 2-[(3-hydroxyanilino)methyl]propanedioate
CID 71327105
ethyl (3Z)-3-[[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinylidene]-2-ethylbutanoate
CID 6275505
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
2-(4-acetamidoanilino)-N-(4-ethoxyphenyl)acetamide
CID 54808313
N-[4-[[2-(4-ethoxyanilino)acetyl]amino]phenyl]propanamide
CID 54811266
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
3-(4-ethoxyanilino)-2-methylpropanenitrile
CID 43245379

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-ethoxyanilino)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-ethoxyanilino)methyl]propanedioate (CID 10244822) is diethyl 2-[(4-ethoxyanilino)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-ethoxyanilino)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-ethoxyanilino)methyl]propanedioate is CCOC(=O)C(CNc1ccc(OCC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-ethoxyanilino)methyl]propanedioate?
The InChIKey is YJPBLPZTYZZFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-4-20-13-9-7-12(8-10-13)17-11-14(15(18)21-5-2)16(19)22-6-3/h7-10,14,17H,4-6,11H2,1-3H3.
What are the key properties of diethyl 2-[(4-ethoxyanilino)methyl]propanedioate?
diethyl 2-[(4-ethoxyanilino)methyl]propanedioate has a molecular weight of 309.36 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-ethoxyanilino)methyl]propanedioate is sourced from PubChem (CID 10244822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).