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

C21H27N5O — CID 10090259

IUPAC1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole
SMILESCOc1ccccc1N1CCN(CCCCn2nnc3ccccc32)CC1
InChIInChI=1S/C21H27N5O/c1-27-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-19-9-3-2-8-18(19)22-23-26/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyBVYCVZRQTPDATA-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.04
Rot. Bonds7

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

1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole (PubChem CID 10090259) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole.

Molecular Properties

Compound Name1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole
PubChem CID10090259
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole
SMILESCOc1ccccc1N1CCN(CCCCn2nnc3ccccc32)CC1
InChIInChI=1S/C21H27N5O/c1-27-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-19-9-3-2-8-18(19)22-23-26/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyBVYCVZRQTPDATA-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
1-[2-(2-methoxyphenoxy)ethyl]-1H-benzotriazole
CID 2986283
2H-Benzotriazole, 2-[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]-
CID 577725
1-(Cyclopropylmethyl)-4-methoxybenzotriazole
CID 155554782
N-(2-Methoxyphenyl)-1H-benzotriazole-1-methanamine
CID 708613
2-(4-Benzotriazol-1-yl-piperidin-1-yl)-N-(5-chloro-2-methoxy-phenyl)-acetamide
CID 650080
1-[2-(2-ethoxyphenoxy)ethyl]-1H-1,2,3-benzotriazole
CID 803394
2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-benzotriazole
CID 10021763
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole?
The IUPAC name of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole (CID 10090259) is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole.
What is the SMILES notation for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole?
The canonical SMILES for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole is COc1ccccc1N1CCN(CCCCn2nnc3ccccc32)CC1.
What is the InChIKey of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole?
The InChIKey is BVYCVZRQTPDATA-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)12-6-7-13-26-19-9-3-2-8-18(19)22-23-26/h2-5,8-11H,6-7,12-17H2,1H3.
What are the key properties of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole?
1-[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 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzotriazole is sourced from PubChem (CID 10090259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).