bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate

C36H48Cl2N2O4 — CID 67945527

IUPACbis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate
SMILESCCC(C)(CC(N)C1(c2ccc(Cl)cc2)CCC1)OC(=O)/C=C\C(=O)OC(C)(CC)CC(N)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C36H48Cl2N2O4/c1-5-33(3,23-29(39)35(19-7-20-35)25-9-13-27(37)14-10-25)43-31(41)17-18-32(42)44-34(4,6-2)24-30(40)36(21-8-22-36)26-11-15-28(38)16-12-26/h9-18,29-30H,5-8,19-24,39-40H2,1-4H3/b18-17-
InChIKeyGYJWXUZROXSEQR-ZCXUNETKSA-N
MW643.70 g/mol
LogP7.95
Rot. Bonds14

About bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate

bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate (PubChem CID 67945527) has the molecular formula C36H48Cl2N2O4 and a molecular weight of 643.70 g/mol. Its IUPAC name is bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate
PubChem CID67945527
Molecular FormulaC36H48Cl2N2O4
Molecular Weight643.70 g/mol
Exact Mass642.30
IUPAC Namebis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate
SMILESCCC(C)(CC(N)C1(c2ccc(Cl)cc2)CCC1)OC(=O)/C=C\C(=O)OC(C)(CC)CC(N)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C36H48Cl2N2O4/c1-5-33(3,23-29(39)35(19-7-20-35)25-9-13-27(37)14-10-25)43-31(41)17-18-32(42)44-34(4,6-2)24-30(40)36(21-8-22-36)26-11-15-28(38)16-12-26/h9-18,29-30H,5-8,19-24,39-40H2,1-4H3/b18-17-
InChIKeyGYJWXUZROXSEQR-ZCXUNETKSA-N
XLogP7.95
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.70
LogP ≤ 57.95
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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Related Compounds

4-[1-[1-(4-Chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid
CID 54463553
bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate
CID 67945501
1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid
CID 67945526
1-Amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;but-2-enedioic acid
CID 67945530
bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate
CID 67945536
4-Amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol maleate
CID 67945541
bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate
CID 67945542
4-Amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-ol;but-2-enedioic acid
CID 67945543
bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate
CID 67945557
Bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2,3-dimethylbutan-2-yl] oxalate
CID 67945601
bis[1-[1-(4-chlorophenyl)cyclobutyl]-4-ethoxy-1-(methylamino)butyl] (Z)-but-2-enedioate
CID 70373982
bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyethylamino)-3-methylbutyl] (Z)-but-2-enedioate
CID 70454351

Frequently Asked Questions

What is the IUPAC name of bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate (CID 67945527) is bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate is CCC(C)(CC(N)C1(c2ccc(Cl)cc2)CCC1)OC(=O)/C=C\C(=O)OC(C)(CC)CC(N)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate?
The InChIKey is GYJWXUZROXSEQR-ZCXUNETKSA-N. The full InChI is InChI=1S/C36H48Cl2N2O4/c1-5-33(3,23-29(39)35(19-7-20-35)25-9-13-27(37)14-10-25)43-31(41)17-18-32(42)44-34(4,6-2)24-30(40)36(21-8-22-36)26-11-15-28(38)16-12-26/h9-18,29-30H,5-8,19-24,39-40H2,1-4H3/b18-17-.
What are the key properties of bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate?
bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate has a molecular weight of 643.70 g/mol, XLogP of 7.95, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67945527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).