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

C25H33N3O2 — CID 10811379

IUPACazepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESCOc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C25H33N3O2/c1-30-24-12-5-4-11-23(24)27-17-15-26(16-18-27)20-21-9-8-10-22(19-21)25(29)28-13-6-2-3-7-14-28/h4-5,8-12,19H,2-3,6-7,13-18,20H2,1H3
InChIKeyKLAJXRZDLXCVHZ-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.03
Rot. Bonds5

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

azepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone (PubChem CID 10811379) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is azepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
PubChem CID10811379
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Nameazepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone
SMILESCOc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C25H33N3O2/c1-30-24-12-5-4-11-23(24)27-17-15-26(16-18-27)20-21-9-8-10-22(19-21)25(29)28-13-6-2-3-7-14-28/h4-5,8-12,19H,2-3,6-7,13-18,20H2,1H3
InChIKeyKLAJXRZDLXCVHZ-UHFFFAOYSA-N
XLogP4.03
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.03
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-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone (CID 10811379) is azepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone is COc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1.
What is the InChIKey of azepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
The InChIKey is KLAJXRZDLXCVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-30-24-12-5-4-11-23(24)27-17-15-26(16-18-27)20-21-9-8-10-22(19-21)25(29)28-13-6-2-3-7-14-28/h4-5,8-12,19H,2-3,6-7,13-18,20H2,1H3.
What are the key properties of azepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone?
azepan-1-yl-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone has a molecular weight of 407.56 g/mol, XLogP of 4.03, 5 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-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methanone is sourced from PubChem (CID 10811379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).