(E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine

C21H30ClNO4 — CID 11176916

IUPAC(E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
SMILESCC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H26ClN.C4H4O4/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;5-3(6)1-2-4(7)8/h6-9,13,16H,5,10-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZHMPDWYRECUDOQ-WLHGVMLRSA-N
MW395.93 g/mol
LogP4.45
Rot. Bonds7

About (E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine

(E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine (PubChem CID 11176916) has the molecular formula C21H30ClNO4 and a molecular weight of 395.93 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
PubChem CID11176916
Molecular FormulaC21H30ClNO4
Molecular Weight395.93 g/mol
Exact Mass395.19
IUPAC Name(E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
SMILESCC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H26ClN.C4H4O4/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;5-3(6)1-2-4(7)8/h6-9,13,16H,5,10-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZHMPDWYRECUDOQ-WLHGVMLRSA-N
XLogP4.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine (CID 11176916) is (E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine is CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
The InChIKey is ZHMPDWYRECUDOQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H26ClN.C4H4O4/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;5-3(6)1-2-4(7)8/h6-9,13,16H,5,10-12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
(E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine has a molecular weight of 395.93 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine is sourced from PubChem (CID 11176916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).