(E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine

C18H20N2O4 — CID 175841368

IUPAC(E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine
SMILESCCNCc1ccccc1-c1ccncc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H16N2.C4H4O4/c1-2-15-11-13-5-3-4-6-14(13)12-7-9-16-10-8-12;5-3(6)1-2-4(7)8/h3-10,15H,2,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTYEWAVUHTLHYLC-WLHGVMLRSA-N
MW328.37 g/mol
LogP2.57
Rot. Bonds6

About (E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine

(E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine (PubChem CID 175841368) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine
PubChem CID175841368
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine
SMILESCCNCc1ccccc1-c1ccncc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H16N2.C4H4O4/c1-2-15-11-13-5-3-4-6-14(13)12-7-9-16-10-8-12;5-3(6)1-2-4(7)8/h3-10,15H,2,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTYEWAVUHTLHYLC-WLHGVMLRSA-N
XLogP2.57
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.57
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;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine?
The IUPAC name of (E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine (CID 175841368) is (E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine is CCNCc1ccccc1-c1ccncc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine?
The InChIKey is TYEWAVUHTLHYLC-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H16N2.C4H4O4/c1-2-15-11-13-5-3-4-6-14(13)12-7-9-16-10-8-12;5-3(6)1-2-4(7)8/h3-10,15H,2,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine?
(E)-but-2-enedioic acid;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine has a molecular weight of 328.37 g/mol, XLogP of 2.57, 6 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;N-[(2-pyridin-4-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 175841368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).