2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole

C21H27N5O — CID 10021763

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole
SMILESCOc1ccccc1N1CCN(CCCCn2nc3ccccc3n2)CC1
InChIInChI=1S/C21H27N5O/c1-27-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22-18-8-2-3-9-19(18)23-26/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyRPROZLOYHFRZSW-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.04
Rot. Bonds7

About 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole (PubChem CID 10021763) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole
PubChem CID10021763
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole
SMILESCOc1ccccc1N1CCN(CCCCn2nc3ccccc3n2)CC1
InChIInChI=1S/C21H27N5O/c1-27-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22-18-8-2-3-9-19(18)23-26/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyRPROZLOYHFRZSW-UHFFFAOYSA-N
XLogP3.04
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-(Benzotriazol-1-yl)propyl)-1-(2-methoxyphenyl)piperazine
CID 133001
1-(Phenoxymethyl)-1H-benzotriazole
CID 640750
2H-Benzotriazole, 2-[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]-
CID 577725
1-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-benzotriazole
CID 10090259
N-(2-Methoxyphenyl)-1H-benzotriazole-1-methanamine
CID 708613
1-[2-(2-ethoxyphenoxy)ethyl]-1H-1,2,3-benzotriazole
CID 803394
1-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1H-benzotriazole
CID 10042704
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole
CID 10088453
2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1H-benzotriazole
CID 10472257
1-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-cyclohexyl}-1H-benzotriazole
CID 10668199
1-(2-methoxyphenyl)-4-((1-phenyl-1H-1,2,3-triazol-4-yl)methyl)piperazine
CID 44412269
Benzotriazol-1-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 71460497

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole (CID 10021763) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole is COc1ccccc1N1CCN(CCCCn2nc3ccccc3n2)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole?
The InChIKey is RPROZLOYHFRZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-27-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22-18-8-2-3-9-19(18)23-26/h2-5,8-11H,6-7,12-17H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole has a molecular weight of 365.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole is sourced from PubChem (CID 10021763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).