(Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine

C29H40N2O4 — CID 54607463

IUPAC(Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCC1CN(C(C)C)CC1(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H36N2.C4H4O4/c1-5-26(6-2)18-17-24-19-27(21(3)4)20-25(24,22-13-9-7-10-14-22)23-15-11-8-12-16-23;5-3(6)1-2-4(7)8/h7-16,21,24H,5-6,17-20H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyTUPQDQSWPPALRD-BTJKTKAUSA-N
MW480.65 g/mol
LogP4.76
Rot. Bonds10

About (Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine

(Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine (PubChem CID 54607463) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine
PubChem CID54607463
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name(Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCC1CN(C(C)C)CC1(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H36N2.C4H4O4/c1-5-26(6-2)18-17-24-19-27(21(3)4)20-25(24,22-13-9-7-10-14-22)23-15-11-8-12-16-23;5-3(6)1-2-4(7)8/h7-16,21,24H,5-6,17-20H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyTUPQDQSWPPALRD-BTJKTKAUSA-N
XLogP4.76
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine (CID 54607463) is (Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine is CCN(CC)CCC1CN(C(C)C)CC1(c1ccccc1)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine?
The InChIKey is TUPQDQSWPPALRD-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H36N2.C4H4O4/c1-5-26(6-2)18-17-24-19-27(21(3)4)20-25(24,22-13-9-7-10-14-22)23-15-11-8-12-16-23;5-3(6)1-2-4(7)8/h7-16,21,24H,5-6,17-20H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine?
(Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine has a molecular weight of 480.65 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-(4,4-diphenyl-1-propan-2-ylpyrrolidin-3-yl)-N,N-diethylethanamine is sourced from PubChem (CID 54607463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).