bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate

C22H38N2O4 — CID 70589650

IUPACbis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate
SMILESCN(C)C1CCCCCC1OC(=O)/C=C/C(=O)OC1CCCCCC1N(C)C
InChIInChI=1S/C22H38N2O4/c1-23(2)17-11-7-5-9-13-19(17)27-21(25)15-16-22(26)28-20-14-10-6-8-12-18(20)24(3)4/h15-20H,5-14H2,1-4H3/b16-15+
InChIKeyCATLWQNBTWYGHY-FOCLMDBBSA-N
MW394.56 g/mol
LogP3.15
Rot. Bonds6

About bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate

bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate (PubChem CID 70589650) has the molecular formula C22H38N2O4 and a molecular weight of 394.56 g/mol. Its IUPAC name is bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate
PubChem CID70589650
Molecular FormulaC22H38N2O4
Molecular Weight394.56 g/mol
Exact Mass394.28
IUPAC Namebis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate
SMILESCN(C)C1CCCCCC1OC(=O)/C=C/C(=O)OC1CCCCCC1N(C)C
InChIInChI=1S/C22H38N2O4/c1-23(2)17-11-7-5-9-13-19(17)27-21(25)15-16-22(26)28-20-14-10-6-8-12-18(20)24(3)4/h15-20H,5-14H2,1-4H3/b16-15+
InChIKeyCATLWQNBTWYGHY-FOCLMDBBSA-N
XLogP3.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate 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 bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate (CID 70589650) is bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate is CN(C)C1CCCCCC1OC(=O)/C=C/C(=O)OC1CCCCCC1N(C)C.
What is the InChIKey of bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate?
The InChIKey is CATLWQNBTWYGHY-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H38N2O4/c1-23(2)17-11-7-5-9-13-19(17)27-21(25)15-16-22(26)28-20-14-10-6-8-12-18(20)24(3)4/h15-20H,5-14H2,1-4H3/b16-15+.
What are the key properties of bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate?
bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate has a molecular weight of 394.56 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dimethylamino)cycloheptyl] (E)-but-2-enedioate is sourced from PubChem (CID 70589650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).