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

C26H35N3O2 — CID 10835967

IUPACazepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESCCOc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C26H35N3O2/c1-2-31-25-13-6-5-12-24(25)28-18-16-27(17-19-28)21-22-10-9-11-23(20-22)26(30)29-14-7-3-4-8-15-29/h5-6,9-13,20H,2-4,7-8,14-19,21H2,1H3
InChIKeyFRUUDFUCYLDNKU-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.42
Rot. Bonds6

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

azepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone (PubChem CID 10835967) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is azepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
PubChem CID10835967
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Nameazepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESCCOc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C26H35N3O2/c1-2-31-25-13-6-5-12-24(25)28-18-16-27(17-19-28)21-22-10-9-11-23(20-22)26(30)29-14-7-3-4-8-15-29/h5-6,9-13,20H,2-4,7-8,14-19,21H2,1H3
InChIKeyFRUUDFUCYLDNKU-UHFFFAOYSA-N
XLogP4.42
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.42
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-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone (CID 10835967) is azepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone is CCOc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1.
What is the InChIKey of azepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The InChIKey is FRUUDFUCYLDNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-2-31-25-13-6-5-12-24(25)28-18-16-27(17-19-28)21-22-10-9-11-23(20-22)26(30)29-14-7-3-4-8-15-29/h5-6,9-13,20H,2-4,7-8,14-19,21H2,1H3.
What are the key properties of azepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
azepan-1-yl-[3-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone has a molecular weight of 421.59 g/mol, XLogP of 4.42, 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-ethoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 10835967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).