2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C25H34N4O2 — CID 46514228

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN3CCCN(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C25H34N4O2/c1-31-24-10-8-23(9-11-24)28-16-18-29(19-17-28)25(30)21-27-13-5-12-26(14-15-27)20-22-6-3-2-4-7-22/h2-4,6-11H,5,12-21H2,1H3
InChIKeySKTZGBYZWILXFA-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.55
Rot. Bonds6

About 2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 46514228) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID46514228
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN3CCCN(Cc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C25H34N4O2/c1-31-24-10-8-23(9-11-24)28-16-18-29(19-17-28)25(30)21-27-13-5-12-26(14-15-27)20-22-6-3-2-4-7-22/h2-4,6-11H,5,12-21H2,1H3
InChIKeySKTZGBYZWILXFA-UHFFFAOYSA-N
XLogP2.55
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 34932262
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]piperazine-1-carbaldehyde
CID 108995948
1-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55411668
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46807626
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
2-(4-fluorophenyl)-1-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37404624
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 55829978

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 46514228) is 2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CN3CCCN(Cc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is SKTZGBYZWILXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-31-24-10-8-23(9-11-24)28-16-18-29(19-17-28)25(30)21-27-13-5-12-26(14-15-27)20-22-6-3-2-4-7-22/h2-4,6-11H,5,12-21H2,1H3.
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 422.57 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46514228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).