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

C21H33N3O2 — CID 10594645

IUPACazepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESCOCCN1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C21H33N3O2/c1-26-16-15-22-11-13-23(14-12-22)18-19-7-6-8-20(17-19)21(25)24-9-4-2-3-5-10-24/h6-8,17H,2-5,9-16,18H2,1H3
InChIKeyRHVWACZNCVCYSL-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.47
Rot. Bonds6

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

azepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone (PubChem CID 10594645) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is azepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone
PubChem CID10594645
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Nameazepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESCOCCN1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C21H33N3O2/c1-26-16-15-22-11-13-23(14-12-22)18-19-7-6-8-20(17-19)21(25)24-9-4-2-3-5-10-24/h6-8,17H,2-5,9-16,18H2,1H3
InChIKeyRHVWACZNCVCYSL-UHFFFAOYSA-N
XLogP2.47
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.47
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-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone (CID 10594645) is azepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone is COCCN1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1.
What is the InChIKey of azepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone?
The InChIKey is RHVWACZNCVCYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-26-16-15-22-11-13-23(14-12-22)18-19-7-6-8-20(17-19)21(25)24-9-4-2-3-5-10-24/h6-8,17H,2-5,9-16,18H2,1H3.
What are the key properties of azepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone?
azepan-1-yl-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone has a molecular weight of 359.51 g/mol, XLogP of 2.47, 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-methoxyethyl)piperazin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 10594645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).