bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate

C34H44Cl2N2O4 — CID 67945542

IUPACbis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate
SMILESCC(C)(CC(N)C1(c2ccc(Cl)cc2)CCC1)OC(=O)/C=C\C(=O)OC(C)(C)CC(N)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C34H44Cl2N2O4/c1-31(2,21-27(37)33(17-5-18-33)23-7-11-25(35)12-8-23)41-29(39)15-16-30(40)42-32(3,4)22-28(38)34(19-6-20-34)24-9-13-26(36)14-10-24/h7-16,27-28H,5-6,17-22,37-38H2,1-4H3/b16-15-
InChIKeyMCKLULKHVCQXSU-NXVVXOECSA-N
MW615.64 g/mol
LogP7.17
Rot. Bonds12

About bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate

bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate (PubChem CID 67945542) has the molecular formula C34H44Cl2N2O4 and a molecular weight of 615.64 g/mol. Its IUPAC name is bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate
PubChem CID67945542
Molecular FormulaC34H44Cl2N2O4
Molecular Weight615.64 g/mol
Exact Mass614.27
IUPAC Namebis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate
SMILESCC(C)(CC(N)C1(c2ccc(Cl)cc2)CCC1)OC(=O)/C=C\C(=O)OC(C)(C)CC(N)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C34H44Cl2N2O4/c1-31(2,21-27(37)33(17-5-18-33)23-7-11-25(35)12-8-23)41-29(39)15-16-30(40)42-32(3,4)22-28(38)34(19-6-20-34)24-9-13-26(36)14-10-24/h7-16,27-28H,5-6,17-22,37-38H2,1-4H3/b16-15-
InChIKeyMCKLULKHVCQXSU-NXVVXOECSA-N
XLogP7.17
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate (CID 67945542) is bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate is CC(C)(CC(N)C1(c2ccc(Cl)cc2)CCC1)OC(=O)/C=C\C(=O)OC(C)(C)CC(N)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate?
The InChIKey is MCKLULKHVCQXSU-NXVVXOECSA-N. The full InChI is InChI=1S/C34H44Cl2N2O4/c1-31(2,21-27(37)33(17-5-18-33)23-7-11-25(35)12-8-23)41-29(39)15-16-30(40)42-32(3,4)22-28(38)34(19-6-20-34)24-9-13-26(36)14-10-24/h7-16,27-28H,5-6,17-22,37-38H2,1-4H3/b16-15-.
What are the key properties of bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate?
bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate has a molecular weight of 615.64 g/mol, XLogP of 7.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67945542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).