bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate

C34H44Cl2N2O4 — CID 67945501

IUPACbis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate
SMILESNC(CCCCOC(=O)/C=C\C(=O)OCCCCC(N)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C34H44Cl2N2O4/c35-27-13-9-25(10-14-27)33(19-5-20-33)29(37)7-1-3-23-41-31(39)17-18-32(40)42-24-4-2-8-30(38)34(21-6-22-34)26-11-15-28(36)16-12-26/h9-18,29-30H,1-8,19-24,37-38H2/b18-17-
InChIKeyRXHXLOZPAMWEON-ZCXUNETKSA-N
MW615.64 g/mol
LogP7.17
Rot. Bonds16

About bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate

bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate (PubChem CID 67945501) has the molecular formula C34H44Cl2N2O4 and a molecular weight of 615.64 g/mol. Its IUPAC name is bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate
PubChem CID67945501
Molecular FormulaC34H44Cl2N2O4
Molecular Weight615.64 g/mol
Exact Mass614.27
IUPAC Namebis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate
SMILESNC(CCCCOC(=O)/C=C\C(=O)OCCCCC(N)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C34H44Cl2N2O4/c35-27-13-9-25(10-14-27)33(19-5-20-33)29(37)7-1-3-23-41-31(39)17-18-32(40)42-24-4-2-8-30(38)34(21-6-22-34)26-11-15-28(36)16-12-26/h9-18,29-30H,1-8,19-24,37-38H2/b18-17-
InChIKeyRXHXLOZPAMWEON-ZCXUNETKSA-N
XLogP7.17
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentan-1-ol;(Z)-but-2-enedioic acid
CID 67945499
5-Amino-5-[1-(4-chlorophenyl)cyclobutyl]pentan-1-ol;but-2-enedioic acid
CID 67945503
bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate
CID 67945512
bis[1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-yl] (Z)-but-2-enedioate
CID 67945527
bis[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl] (Z)-but-2-enedioate
CID 67945536
bis[4-amino-4-[1-(4-chlorophenyl)cyclobutyl]-2-methylbutan-2-yl] (Z)-but-2-enedioate
CID 67945542
bis[1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl] (Z)-but-2-enedioate
CID 67945557
(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine
CID 67945606
bis[1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-1-(methylamino)pentyl] (Z)-but-2-enedioate
CID 67945607
but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine
CID 67945608
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[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate?
The IUPAC name of bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate (CID 67945501) is bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate is NC(CCCCOC(=O)/C=C\C(=O)OCCCCC(N)C1(c2ccc(Cl)cc2)CCC1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate?
The InChIKey is RXHXLOZPAMWEON-ZCXUNETKSA-N. The full InChI is InChI=1S/C34H44Cl2N2O4/c35-27-13-9-25(10-14-27)33(19-5-20-33)29(37)7-1-3-23-41-31(39)17-18-32(40)42-24-4-2-8-30(38)34(21-6-22-34)26-11-15-28(36)16-12-26/h9-18,29-30H,1-8,19-24,37-38H2/b18-17-.
What are the key properties of bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate?
bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate has a molecular weight of 615.64 g/mol, XLogP of 7.17, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentyl] (Z)-but-2-enedioate is sourced from PubChem (CID 67945501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).