(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine

C22H32ClNO5 — CID 67945606

IUPAC(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine
SMILESCCOCCCCC(NC)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H28ClNO.C4H4O4/c1-3-21-14-5-4-7-17(20-2)18(12-6-13-18)15-8-10-16(19)11-9-15;5-3(6)1-2-4(7)8/h8-11,17,20H,3-7,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBLIGRPKTCLOQJB-BTJKTKAUSA-N
MW425.95 g/mol
LogP4.27
Rot. Bonds11

About (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine

(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine (PubChem CID 67945606) has the molecular formula C22H32ClNO5 and a molecular weight of 425.95 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine
PubChem CID67945606
Molecular FormulaC22H32ClNO5
Molecular Weight425.95 g/mol
Exact Mass425.20
IUPAC Name(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine
SMILESCCOCCCCC(NC)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H28ClNO.C4H4O4/c1-3-21-14-5-4-7-17(20-2)18(12-6-13-18)15-8-10-16(19)11-9-15;5-3(6)1-2-4(7)8/h8-11,17,20H,3-7,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBLIGRPKTCLOQJB-BTJKTKAUSA-N
XLogP4.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine (CID 67945606) is (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine is CCOCCCCC(NC)C1(c2ccc(Cl)cc2)CCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine?
The InChIKey is BLIGRPKTCLOQJB-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H28ClNO.C4H4O4/c1-3-21-14-5-4-7-17(20-2)18(12-6-13-18)15-8-10-16(19)11-9-15;5-3(6)1-2-4(7)8/h8-11,17,20H,3-7,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine?
(Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine has a molecular weight of 425.95 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine is sourced from PubChem (CID 67945606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).