3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol

C19H26N4O2 — CID 91650181

IUPAC3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol
SMILESCc1ccc(N2CCCN(c3cncc(OCCCO)n3)CC2)cc1
InChIInChI=1S/C19H26N4O2/c1-16-4-6-17(7-5-16)22-8-2-9-23(11-10-22)18-14-20-15-19(21-18)25-13-3-12-24/h4-7,14-15,24H,2-3,8-13H2,1H3
InChIKeyJWJLWDBWAUSGKY-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.26
Rot. Bonds6

About 3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol

3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol (PubChem CID 91650181) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol
PubChem CID91650181
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol
SMILESCc1ccc(N2CCCN(c3cncc(OCCCO)n3)CC2)cc1
InChIInChI=1S/C19H26N4O2/c1-16-4-6-17(7-5-16)22-8-2-9-23(11-10-22)18-14-20-15-19(21-18)25-13-3-12-24/h4-7,14-15,24H,2-3,8-13H2,1H3
InChIKeyJWJLWDBWAUSGKY-UHFFFAOYSA-N
XLogP2.26
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol?
The IUPAC name of 3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol (CID 91650181) is 3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol?
The canonical SMILES for 3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol is Cc1ccc(N2CCCN(c3cncc(OCCCO)n3)CC2)cc1.
What is the InChIKey of 3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol?
The InChIKey is JWJLWDBWAUSGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-16-4-6-17(7-5-16)22-8-2-9-23(11-10-22)18-14-20-15-19(21-18)25-13-3-12-24/h4-7,14-15,24H,2-3,8-13H2,1H3.
What are the key properties of 3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol?
3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol has a molecular weight of 342.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(4-methylphenyl)-1,4-diazepan-1-yl]pyrazin-2-yl]oxypropan-1-ol is sourced from PubChem (CID 91650181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).