2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone

C25H35N3O2 — CID 142816397

IUPAC2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone
SMILESCc1ccccc1CC(=O)C1CCCN(Cc2nccnc2OC(C)(C)C)CCC1
InChIInChI=1S/C25H35N3O2/c1-19-9-5-6-10-21(19)17-23(29)20-11-7-15-28(16-8-12-20)18-22-24(27-14-13-26-22)30-25(2,3)4/h5-6,9-10,13-14,20H,7-8,11-12,15-18H2,1-4H3
InChIKeyLKYGQVPBBSIPIQ-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.77
Rot. Bonds6

About 2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone

2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone (PubChem CID 142816397) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone
PubChem CID142816397
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone
SMILESCc1ccccc1CC(=O)C1CCCN(Cc2nccnc2OC(C)(C)C)CCC1
InChIInChI=1S/C25H35N3O2/c1-19-9-5-6-10-21(19)17-23(29)20-11-7-15-28(16-8-12-20)18-22-24(27-14-13-26-22)30-25(2,3)4/h5-6,9-10,13-14,20H,7-8,11-12,15-18H2,1-4H3
InChIKeyLKYGQVPBBSIPIQ-UHFFFAOYSA-N
XLogP4.77
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone?
The IUPAC name of 2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone (CID 142816397) is 2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone is Cc1ccccc1CC(=O)C1CCCN(Cc2nccnc2OC(C)(C)C)CCC1.
What is the InChIKey of 2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone?
The InChIKey is LKYGQVPBBSIPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-19-9-5-6-10-21(19)17-23(29)20-11-7-15-28(16-8-12-20)18-22-24(27-14-13-26-22)30-25(2,3)4/h5-6,9-10,13-14,20H,7-8,11-12,15-18H2,1-4H3.
What are the key properties of 2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone?
2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone has a molecular weight of 409.57 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]azocan-5-yl]ethanone is sourced from PubChem (CID 142816397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).