(2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine

C27H25N3O — CID 10287639

IUPAC(2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccncc2)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25N3O/c28-26(27(23-7-3-1-4-8-23)24-9-5-2-6-10-24)20-31-25-17-22(18-30-19-25)12-11-21-13-15-29-16-14-21/h1-19,26-27H,20,28H2/b12-11+/t26-/m1/s1
InChIKeyATMJJEZNNJSDSO-TYBKAHOSSA-N
MW407.52 g/mol
LogP5.19
Rot. Bonds8

About (2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine

(2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 10287639) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is (2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
PubChem CID10287639
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name(2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccncc2)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25N3O/c28-26(27(23-7-3-1-4-8-23)24-9-5-2-6-10-24)20-31-25-17-22(18-30-19-25)12-11-21-13-15-29-16-14-21/h1-19,26-27H,20,28H2/b12-11+/t26-/m1/s1
InChIKeyATMJJEZNNJSDSO-TYBKAHOSSA-N
XLogP5.19
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (CID 10287639) is (2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(/C=C/c2ccncc2)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is ATMJJEZNNJSDSO-TYBKAHOSSA-N. The full InChI is InChI=1S/C27H25N3O/c28-26(27(23-7-3-1-4-8-23)24-9-5-2-6-10-24)20-31-25-17-22(18-30-19-25)12-11-21-13-15-29-16-14-21/h1-19,26-27H,20,28H2/b12-11+/t26-/m1/s1.
What are the key properties of (2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 407.52 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-diphenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 10287639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).