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

C19H22N2O4 — CID 129318266

IUPAC(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
SMILESCNCCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15;5-3(6)1-2-4(7)8/h2-9,11,14,16H,10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBNKAOIBFPUEOBS-BTJKTKAUSA-N
MW342.40 g/mol
LogP2.53
Rot. Bonds7

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

(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine (PubChem CID 129318266) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
PubChem CID129318266
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
SMILESCNCCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15;5-3(6)1-2-4(7)8/h2-9,11,14,16H,10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBNKAOIBFPUEOBS-BTJKTKAUSA-N
XLogP2.53
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
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-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine (CID 129318266) is (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine is CNCCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine?
The InChIKey is BNKAOIBFPUEOBS-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H18N2.C4H4O4/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15;5-3(6)1-2-4(7)8/h2-9,11,14,16H,10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine?
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine has a molecular weight of 342.40 g/mol, XLogP of 2.53, 7 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;N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine is sourced from PubChem (CID 129318266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).