3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol

C24H29N3O3 — CID 11200631

IUPAC3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol
SMILESCCCC(Nc1cncc(-c2ccc(OCCCO)c(OC)c2)n1)c1ccccc1
InChIInChI=1S/C24H29N3O3/c1-3-8-20(18-9-5-4-6-10-18)26-24-17-25-16-21(27-24)19-11-12-22(23(15-19)29-2)30-14-7-13-28/h4-6,9-12,15-17,20,28H,3,7-8,13-14H2,1-2H3,(H,26,27)
InChIKeyAHTPVELUEWDAKM-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.87
Rot. Bonds11

About 3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol

3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol (PubChem CID 11200631) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol
PubChem CID11200631
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol
SMILESCCCC(Nc1cncc(-c2ccc(OCCCO)c(OC)c2)n1)c1ccccc1
InChIInChI=1S/C24H29N3O3/c1-3-8-20(18-9-5-4-6-10-18)26-24-17-25-16-21(27-24)19-11-12-22(23(15-19)29-2)30-14-7-13-28/h4-6,9-12,15-17,20,28H,3,7-8,13-14H2,1-2H3,(H,26,27)
InChIKeyAHTPVELUEWDAKM-UHFFFAOYSA-N
XLogP4.87
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol?
The IUPAC name of 3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol (CID 11200631) is 3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol is CCCC(Nc1cncc(-c2ccc(OCCCO)c(OC)c2)n1)c1ccccc1.
What is the InChIKey of 3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol?
The InChIKey is AHTPVELUEWDAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-8-20(18-9-5-4-6-10-18)26-24-17-25-16-21(27-24)19-11-12-22(23(15-19)29-2)30-14-7-13-28/h4-6,9-12,15-17,20,28H,3,7-8,13-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol?
3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol has a molecular weight of 407.51 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 11200631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).