dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate

C25H32N2O7 — CID 150728490

IUPACdimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCC(Cc1ccc2c(c1)OC(C(=O)OC)(C(=O)OC)O2)NCC(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C25H32N2O7/c1-6-18(26-15-20(28)17-8-10-19(11-9-17)27(2)3)13-16-7-12-21-22(14-16)34-25(33-21,23(29)31-4)24(30)32-5/h7-12,14,18,20,26,28H,6,13,15H2,1-5H3
InChIKeyJRIKPYUNZFYAFV-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.21
Rot. Bonds10

About dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate

dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 150728490) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID150728490
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Namedimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCC(Cc1ccc2c(c1)OC(C(=O)OC)(C(=O)OC)O2)NCC(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C25H32N2O7/c1-6-18(26-15-20(28)17-8-10-19(11-9-17)27(2)3)13-16-7-12-21-22(14-16)34-25(33-21,23(29)31-4)24(30)32-5/h7-12,14,18,20,26,28H,6,13,15H2,1-5H3
InChIKeyJRIKPYUNZFYAFV-UHFFFAOYSA-N
XLogP2.21
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate with MolForge

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Related Compounds

dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 151449941
dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 151741040
dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 70233030
2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol
CID 18628046
diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 163741424
dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 54439365
5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 18996363
diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706166
diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706188
bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 100937824
2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol
CID 63895968
2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]pentanoic acid
CID 82315438

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 150728490) is dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate is CCC(Cc1ccc2c(c1)OC(C(=O)OC)(C(=O)OC)O2)NCC(O)c1ccc(N(C)C)cc1.
What is the InChIKey of dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is JRIKPYUNZFYAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-6-18(26-15-20(28)17-8-10-19(11-9-17)27(2)3)13-16-7-12-21-22(14-16)34-25(33-21,23(29)31-4)24(30)32-5/h7-12,14,18,20,26,28H,6,13,15H2,1-5H3.
What are the key properties of dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?
dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 472.54 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 150728490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).