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

C27H37N3O2 — CID 11797167

IUPACazepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C27H37N3O2/c1-22(2)32-26-13-6-5-12-25(26)29-18-16-28(17-19-29)21-23-10-9-11-24(20-23)27(31)30-14-7-3-4-8-15-30/h5-6,9-13,20,22H,3-4,7-8,14-19,21H2,1-2H3
InChIKeyBPZZLFFRDZMYDZ-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.81
Rot. Bonds6

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

azepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone (PubChem CID 11797167) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is azepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
PubChem CID11797167
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Nameazepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C27H37N3O2/c1-22(2)32-26-13-6-5-12-25(26)29-18-16-28(17-19-29)21-23-10-9-11-24(20-23)27(31)30-14-7-3-4-8-15-30/h5-6,9-13,20,22H,3-4,7-8,14-19,21H2,1-2H3
InChIKeyBPZZLFFRDZMYDZ-UHFFFAOYSA-N
XLogP4.81
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone (CID 11797167) is azepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone is CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1.
What is the InChIKey of azepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The InChIKey is BPZZLFFRDZMYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-22(2)32-26-13-6-5-12-25(26)29-18-16-28(17-19-29)21-23-10-9-11-24(20-23)27(31)30-14-7-3-4-8-15-30/h5-6,9-13,20,22H,3-4,7-8,14-19,21H2,1-2H3.
What are the key properties of azepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
azepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone has a molecular weight of 435.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 11797167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).