2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide

C26H21N3O2 — CID 174837399

IUPAC2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccccc1-c1c(-c2ccc(Oc3ccccc3)cc2)ccnc1N
InChIInChI=1S/C26H21N3O2/c1-17(26(28)30)21-9-5-6-10-23(21)24-22(15-16-29-25(24)27)18-11-13-20(14-12-18)31-19-7-3-2-4-8-19/h2-16H,1H2,(H2,27,29)(H2,28,30)
InChIKeyHSHRRENQLCECEL-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.29
Rot. Bonds6

About 2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide

2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide (PubChem CID 174837399) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide
PubChem CID174837399
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccccc1-c1c(-c2ccc(Oc3ccccc3)cc2)ccnc1N
InChIInChI=1S/C26H21N3O2/c1-17(26(28)30)21-9-5-6-10-23(21)24-22(15-16-29-25(24)27)18-11-13-20(14-12-18)31-19-7-3-2-4-8-19/h2-16H,1H2,(H2,27,29)(H2,28,30)
InChIKeyHSHRRENQLCECEL-UHFFFAOYSA-N
XLogP5.29
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.29
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 2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide?
The IUPAC name of 2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide (CID 174837399) is 2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide is C=C(C(N)=O)c1ccccc1-c1c(-c2ccc(Oc3ccccc3)cc2)ccnc1N.
What is the InChIKey of 2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide?
The InChIKey is HSHRRENQLCECEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-17(26(28)30)21-9-5-6-10-23(21)24-22(15-16-29-25(24)27)18-11-13-20(14-12-18)31-19-7-3-2-4-8-19/h2-16H,1H2,(H2,27,29)(H2,28,30).
What are the key properties of 2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide?
2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 407.47 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-amino-4-(4-phenoxyphenyl)-3-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 174837399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).