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

C22H23N3O2 — CID 10309109

IUPAC(2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@@H](COCc1ccccc1)COc1cncc(/C=C/c2ccncc2)c1
InChIInChI=1S/C22H23N3O2/c23-21(16-26-15-19-4-2-1-3-5-19)17-27-22-12-20(13-25-14-22)7-6-18-8-10-24-11-9-18/h1-14,21H,15-17,23H2/b7-6+/t21-/m0/s1
InChIKeyXFTPNRUQKBIHDT-BXKJMJEDSA-N
MW361.45 g/mol
LogP3.57
Rot. Bonds9

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

(2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 10309109) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
PubChem CID10309109
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@@H](COCc1ccccc1)COc1cncc(/C=C/c2ccncc2)c1
InChIInChI=1S/C22H23N3O2/c23-21(16-26-15-19-4-2-1-3-5-19)17-27-22-12-20(13-25-14-22)7-6-18-8-10-24-11-9-18/h1-14,21H,15-17,23H2/b7-6+/t21-/m0/s1
InChIKeyXFTPNRUQKBIHDT-BXKJMJEDSA-N
XLogP3.57
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (CID 10309109) is (2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is N[C@@H](COCc1ccccc1)COc1cncc(/C=C/c2ccncc2)c1.
What is the InChIKey of (2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is XFTPNRUQKBIHDT-BXKJMJEDSA-N. The full InChI is InChI=1S/C22H23N3O2/c23-21(16-26-15-19-4-2-1-3-5-19)17-27-22-12-20(13-25-14-22)7-6-18-8-10-24-11-9-18/h1-14,21H,15-17,23H2/b7-6+/t21-/m0/s1.
What are the key properties of (2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 361.45 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-phenylmethoxy-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 10309109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).