azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone

C28H39N3O2 — CID 11797769

IUPACazocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCCC3)c2)CC1
InChIInChI=1S/C28H39N3O2/c1-23(2)33-27-14-7-6-13-26(27)30-19-17-29(18-20-30)22-24-11-10-12-25(21-24)28(32)31-15-8-4-3-5-9-16-31/h6-7,10-14,21,23H,3-5,8-9,15-20,22H2,1-2H3
InChIKeyLAZZWNWLZKNZQI-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.20
Rot. Bonds6

About azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone

azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone (PubChem CID 11797769) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
PubChem CID11797769
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Nameazocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCCC3)c2)CC1
InChIInChI=1S/C28H39N3O2/c1-23(2)33-27-14-7-6-13-26(27)30-19-17-29(18-20-30)22-24-11-10-12-25(21-24)28(32)31-15-8-4-3-5-9-16-31/h6-7,10-14,21,23H,3-5,8-9,15-20,22H2,1-2H3
InChIKeyLAZZWNWLZKNZQI-UHFFFAOYSA-N
XLogP5.20
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The IUPAC name of azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone (CID 11797769) is azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The canonical SMILES for azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone is CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCCC3)c2)CC1.
What is the InChIKey of azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The InChIKey is LAZZWNWLZKNZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-23(2)33-27-14-7-6-13-26(27)30-19-17-29(18-20-30)22-24-11-10-12-25(21-24)28(32)31-15-8-4-3-5-9-16-31/h6-7,10-14,21,23H,3-5,8-9,15-20,22H2,1-2H3.
What are the key properties of azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone has a molecular weight of 449.64 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 11797769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).