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

C31H44N2O7 — CID 151449941

IUPACdibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCCCOC(=O)C1(C(=O)OCCCC)Oc2ccc(CC(CC)NCC(O)c3cccc(N(C)C)c3)cc2O1
InChIInChI=1S/C31H44N2O7/c1-6-9-16-37-29(35)31(30(36)38-17-10-7-2)39-27-15-14-22(19-28(27)40-31)18-24(8-3)32-21-26(34)23-12-11-13-25(20-23)33(4)5/h11-15,19-20,24,26,32,34H,6-10,16-18,21H2,1-5H3
InChIKeyPGHBCEYMAPTLDO-UHFFFAOYSA-N
MW556.70 g/mol
LogP4.55
Rot. Bonds16

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

dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 151449941) has the molecular formula C31H44N2O7 and a molecular weight of 556.70 g/mol. Its IUPAC name is dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID151449941
Molecular FormulaC31H44N2O7
Molecular Weight556.70 g/mol
Exact Mass556.31
IUPAC Namedibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCCCOC(=O)C1(C(=O)OCCCC)Oc2ccc(CC(CC)NCC(O)c3cccc(N(C)C)c3)cc2O1
InChIInChI=1S/C31H44N2O7/c1-6-9-16-37-29(35)31(30(36)38-17-10-7-2)39-27-15-14-22(19-28(27)40-31)18-24(8-3)32-21-26(34)23-12-11-13-25(20-23)33(4)5/h11-15,19-20,24,26,32,34H,6-10,16-18,21H2,1-5H3
InChIKeyPGHBCEYMAPTLDO-UHFFFAOYSA-N
XLogP4.55
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 151449941) is dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate is CCCCOC(=O)C1(C(=O)OCCCC)Oc2ccc(CC(CC)NCC(O)c3cccc(N(C)C)c3)cc2O1.
What is the InChIKey of dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is PGHBCEYMAPTLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O7/c1-6-9-16-37-29(35)31(30(36)38-17-10-7-2)39-27-15-14-22(19-28(27)40-31)18-24(8-3)32-21-26(34)23-12-11-13-25(20-23)33(4)5/h11-15,19-20,24,26,32,34H,6-10,16-18,21H2,1-5H3.
What are the key properties of dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?
dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 556.70 g/mol, XLogP of 4.55, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 151449941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).