4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine

C25H27N3O2 — CID 123353901

IUPAC4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine
SMILESCc1ccccc1C(c1ccc(N2CCOCC2)cc1)C(Cc1ccncc1)N=O
InChIInChI=1S/C25H27N3O2/c1-19-4-2-3-5-23(19)25(24(27-29)18-20-10-12-26-13-11-20)21-6-8-22(9-7-21)28-14-16-30-17-15-28/h2-13,24-25H,14-18H2,1H3
InChIKeyPVTYRAHBAOBLQV-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.74
Rot. Bonds7

About 4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine

4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine (PubChem CID 123353901) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine
PubChem CID123353901
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine
SMILESCc1ccccc1C(c1ccc(N2CCOCC2)cc1)C(Cc1ccncc1)N=O
InChIInChI=1S/C25H27N3O2/c1-19-4-2-3-5-23(19)25(24(27-29)18-20-10-12-26-13-11-20)21-6-8-22(9-7-21)28-14-16-30-17-15-28/h2-13,24-25H,14-18H2,1H3
InChIKeyPVTYRAHBAOBLQV-UHFFFAOYSA-N
XLogP4.74
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine?
The IUPAC name of 4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine (CID 123353901) is 4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine is Cc1ccccc1C(c1ccc(N2CCOCC2)cc1)C(Cc1ccncc1)N=O.
What is the InChIKey of 4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine?
The InChIKey is PVTYRAHBAOBLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-19-4-2-3-5-23(19)25(24(27-29)18-20-10-12-26-13-11-20)21-6-8-22(9-7-21)28-14-16-30-17-15-28/h2-13,24-25H,14-18H2,1H3.
What are the key properties of 4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine?
4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine has a molecular weight of 401.51 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-methylphenyl)-2-nitroso-3-pyridin-4-ylpropyl]phenyl]morpholine is sourced from PubChem (CID 123353901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).