(E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine

C19H22N2O4 — CID 6444741

IUPAC(E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine
SMILESCC(Cc1ccccc1)NCc1ccncc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-13(11-14-5-3-2-4-6-14)17-12-15-7-9-16-10-8-15;5-3(6)1-2-4(7)8/h2-10,13,17H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYGOOATOQAVLUCF-WLHGVMLRSA-N
MW342.40 g/mol
LogP2.51
Rot. Bonds7

About (E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine

(E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine (PubChem CID 6444741) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine
PubChem CID6444741
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine
SMILESCC(Cc1ccccc1)NCc1ccncc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-13(11-14-5-3-2-4-6-14)17-12-15-7-9-16-10-8-15;5-3(6)1-2-4(7)8/h2-10,13,17H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYGOOATOQAVLUCF-WLHGVMLRSA-N
XLogP2.51
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 ≤ 52.51
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 (E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine (CID 6444741) is (E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine is CC(Cc1ccccc1)NCc1ccncc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine?
The InChIKey is YGOOATOQAVLUCF-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H18N2.C4H4O4/c1-13(11-14-5-3-2-4-6-14)17-12-15-7-9-16-10-8-15;5-3(6)1-2-4(7)8/h2-10,13,17H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine?
(E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine has a molecular weight of 342.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-phenyl-N-(pyridin-4-ylmethyl)propan-2-amine is sourced from PubChem (CID 6444741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).