1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate

C25H38N2O7 — CID 54424498

IUPAC1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate
SMILESCCCN(CCC)OC(=O)C(CC)(Cc1cccc(OC)c1N(C(C)=O)C(C)=O)C(=O)OCC
InChIInChI=1S/C25H38N2O7/c1-8-15-26(16-9-2)34-24(31)25(10-3,23(30)33-11-4)17-20-13-12-14-21(32-7)22(20)27(18(5)28)19(6)29/h12-14H,8-11,15-17H2,1-7H3
InChIKeyWDCQWKWRXFPDGZ-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.68
Rot. Bonds13

About 1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate

1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate (PubChem CID 54424498) has the molecular formula C25H38N2O7 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate
PubChem CID54424498
Molecular FormulaC25H38N2O7
Molecular Weight478.59 g/mol
Exact Mass478.27
IUPAC Name1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate
SMILESCCCN(CCC)OC(=O)C(CC)(Cc1cccc(OC)c1N(C(C)=O)C(C)=O)C(=O)OCC
InChIInChI=1S/C25H38N2O7/c1-8-15-26(16-9-2)34-24(31)25(10-3,23(30)33-11-4)17-20-13-12-14-21(32-7)22(20)27(18(5)28)19(6)29/h12-14H,8-11,15-17H2,1-7H3
InChIKeyWDCQWKWRXFPDGZ-UHFFFAOYSA-N
XLogP3.68
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(2,3-dimethoxyphenyl)methyl]-2-pentylpropanedioate
CID 54069525
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968
ethyl 2-(aminomethyl)-2-[(2-methoxyphenyl)methyl]butanoate
CID 106487540
1-O-(2,6-dimethoxyphenyl) 3-O-propyl 2,2-diethylpropanedioate
CID 91708233
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623
2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974393
ethyl 2-ethyl-2-hydroxy-4-(2-methoxyphenyl)-3-methylbutanoate
CID 79298689
triethyl (2-methoxyphenyl)methanetricarboxylate
CID 15732418
diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257
N-(2-aminoethyl)-2-(2-methoxyphenyl)-N-propylacetamide
CID 61349722
N-acetyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 91715642

Frequently Asked Questions

What is the IUPAC name of 1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate?
The IUPAC name of 1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate (CID 54424498) is 1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate.
What is the SMILES notation for 1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate?
The canonical SMILES for 1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate is CCCN(CCC)OC(=O)C(CC)(Cc1cccc(OC)c1N(C(C)=O)C(C)=O)C(=O)OCC.
What is the InChIKey of 1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate?
The InChIKey is WDCQWKWRXFPDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O7/c1-8-15-26(16-9-2)34-24(31)25(10-3,23(30)33-11-4)17-20-13-12-14-21(32-7)22(20)27(18(5)28)19(6)29/h12-14H,8-11,15-17H2,1-7H3.
What are the key properties of 1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate?
1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate has a molecular weight of 478.59 g/mol, XLogP of 3.68, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(dipropylamino) 3-O-ethyl 2-[[2-(diacetylamino)-3-methoxyphenyl]methyl]-2-ethylpropanedioate is sourced from PubChem (CID 54424498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).