bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate

C40H56Cl2N2O6 — CID 70454351

IUPACbis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate
SMILESCOCCNC(CC(C)C)(OC(=O)/C=C\C(=O)OC(CC(C)C)(NCCOC)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C40H56Cl2N2O6/c1-29(2)27-39(43-23-25-47-5,37(19-7-20-37)31-9-13-33(41)14-10-31)49-35(45)17-18-36(46)50-40(28-30(3)4,44-24-26-48-6)38(21-8-22-38)32-11-15-34(42)16-12-32/h9-18,29-30,43-44H,7-8,19-28H2,1-6H3/b18-17-
InChIKeyZHQKUEDTLXAVAH-ZCXUNETKSA-N
MW731.80 g/mol
LogP8.14
Rot. Bonds20

About bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate

bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate (PubChem CID 70454351) has the molecular formula C40H56Cl2N2O6 and a molecular weight of 731.80 g/mol. Its IUPAC name is bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate
PubChem CID70454351
Molecular FormulaC40H56Cl2N2O6
Molecular Weight731.80 g/mol
Exact Mass730.35
IUPAC Namebis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate
SMILESCOCCNC(CC(C)C)(OC(=O)/C=C\C(=O)OC(CC(C)C)(NCCOC)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C40H56Cl2N2O6/c1-29(2)27-39(43-23-25-47-5,37(19-7-20-37)31-9-13-33(41)14-10-31)49-35(45)17-18-36(46)50-40(28-30(3)4,44-24-26-48-6)38(21-8-22-38)32-11-15-34(42)16-12-32/h9-18,29-30,43-44H,7-8,19-28H2,1-6H3/b18-17-
InChIKeyZHQKUEDTLXAVAH-ZCXUNETKSA-N
XLogP8.14
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate with MolForge

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Related Compounds

bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate
CID 67945542
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methoxyethanamine
CID 62596223
4-chloro-N-[4-[1-(2-methoxyethylcarbamoyl)cyclobutyl]phenyl]benzamide
CID 46384111
2-[1-(4-chlorophenyl)cyclobutyl]-2-methylpropanoic acid
CID 13083372
2-amino-N-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120988365
N-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methylpropan-1-amine
CID 62596044
1-(4-bromophenyl)-N-[(2R)-4-methoxybutan-2-yl]cyclobutane-1-carboxamide
CID 52843334
N-[[1-(4-chlorophenyl)cyclobutyl]methyl]propan-2-amine
CID 62595313
2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate
CID 56596094
1-(2,4-dichlorophenyl)-N-(2-methoxyethyl)cyclobutane-1-carboxamide
CID 110437487
(Z)-but-2-enedioic acid;(E)-but-2-enedioic acid;bis(1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine)
CID 68752103
1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-3-methylpentan-3-ol
CID 19823785

Frequently Asked Questions

What is the IUPAC name of bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate (CID 70454351) is bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate is COCCNC(CC(C)C)(OC(=O)/C=C\C(=O)OC(CC(C)C)(NCCOC)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate?
The InChIKey is ZHQKUEDTLXAVAH-ZCXUNETKSA-N. The full InChI is InChI=1S/C40H56Cl2N2O6/c1-29(2)27-39(43-23-25-47-5,37(19-7-20-37)31-9-13-33(41)14-10-31)49-35(45)17-18-36(46)50-40(28-30(3)4,44-24-26-48-6)38(21-8-22-38)32-11-15-34(42)16-12-32/h9-18,29-30,43-44H,7-8,19-28H2,1-6H3/b18-17-.
What are the key properties of bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate?
bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate has a molecular weight of 731.80 g/mol, XLogP of 8.14, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate is sourced from PubChem (CID 70454351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).