(Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine

C20H24N2O4 — CID 5282139

IUPAC(Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
SMILESCN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySSOXZAQUVINQSA-BTJKTKAUSA-N
MW356.42 g/mol
LogP2.88
Rot. Bonds7

About (Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine

(Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine (PubChem CID 5282139) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
PubChem CID5282139
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
SMILESCN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySSOXZAQUVINQSA-BTJKTKAUSA-N
XLogP2.88
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.88
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;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine (CID 5282139) is (Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine is CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine?
The InChIKey is SSOXZAQUVINQSA-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine?
(Z)-but-2-enedioic acid;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine has a molecular weight of 356.42 g/mol, XLogP of 2.88, 7 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;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine is sourced from PubChem (CID 5282139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).