diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate

C19H29NO5 — CID 11759916

IUPACdiethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(CCN(C)C)(Cc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C19H29NO5/c1-6-24-17(21)19(12-13-20(3)4,18(22)25-7-2)14-15-8-10-16(23-5)11-9-15/h8-11H,6-7,12-14H2,1-5H3
InChIKeyXKTLKECRMSPBKH-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.30
Rot. Bonds10

About diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate

diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate (PubChem CID 11759916) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate
PubChem CID11759916
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Namediethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(CCN(C)C)(Cc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C19H29NO5/c1-6-24-17(21)19(12-13-20(3)4,18(22)25-7-2)14-15-8-10-16(23-5)11-9-15/h8-11H,6-7,12-14H2,1-5H3
InChIKeyXKTLKECRMSPBKH-UHFFFAOYSA-N
XLogP2.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-2-(1-piperidinyl)ethyl (4-methoxyphenyl)acetate hydrochloride
CID 2930365
Ethyl 1-(4-methoxybenzyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10407491
Ethyl 4-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-1-methylpropyl]-4-piperidinecarboxylate
CID 16189022
Ethyl 4-(4-methoxybenzyl)-1-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-4-piperidinecarboxylate
CID 16190834
Ethyl 4-(4-methoxybenzyl)-1-(propylsulfonyl)piperidine-4-carboxylate
CID 16191946
Ethyl 4-(3-methoxybenzyl)-1-(3-methylbut-2-en-1-yl)piperidine-4-carboxylate
CID 16192283
2-(4-Methoxyphenyl)ethyl 1-methyl-4-phenylpiperidine-4-carboxylate
CID 122194370
(1-Methyl-4-phenylpiperidin-4-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 122194374
Malonic acid, (2-aminoethyl)(p-methoxyphenyl)-, diethyl ester, hydrochloride
CID 49863
Ethyl 4-(3-methoxybenzyl)-1-(2-methoxy-1-methylethyl)piperidine-4-carboxylate
CID 16191445
ethyl 4-(3-methoxybenzyl)-1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinecarboxylate
CID 16187623
Ethyl 1-(3-cyclohexen-1-ylmethyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate
CID 16187642

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate (CID 11759916) is diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate is CCOC(=O)C(CCN(C)C)(Cc1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate?
The InChIKey is XKTLKECRMSPBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-6-24-17(21)19(12-13-20(3)4,18(22)25-7-2)14-15-8-10-16(23-5)11-9-15/h8-11H,6-7,12-14H2,1-5H3.
What are the key properties of diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate?
diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate has a molecular weight of 351.44 g/mol, XLogP of 2.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 11759916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).