benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone

C34H42N6O2 — CID 56996781

IUPACbenzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone
SMILESCCCCCCOc1ccc(N2CCC(N3CCN(c4ccc(C(=O)n5nnc6ccccc65)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H42N6O2/c1-2-3-4-7-26-42-31-16-14-29(15-17-31)37-20-18-30(19-21-37)39-24-22-38(23-25-39)28-12-10-27(11-13-28)34(41)40-33-9-6-5-8-32(33)35-36-40/h5-6,8-17,30H,2-4,7,18-26H2,1H3
InChIKeyKFGWNVHDAZKSDI-UHFFFAOYSA-N
MW566.75 g/mol
LogP5.87
Rot. Bonds10

About benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone

benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone (PubChem CID 56996781) has the molecular formula C34H42N6O2 and a molecular weight of 566.75 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone
PubChem CID56996781
Molecular FormulaC34H42N6O2
Molecular Weight566.75 g/mol
Exact Mass566.34
IUPAC Namebenzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone
SMILESCCCCCCOc1ccc(N2CCC(N3CCN(c4ccc(C(=O)n5nnc6ccccc65)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H42N6O2/c1-2-3-4-7-26-42-31-16-14-29(15-17-31)37-20-18-30(19-21-37)39-24-22-38(23-25-39)28-12-10-27(11-13-28)34(41)40-33-9-6-5-8-32(33)35-36-40/h5-6,8-17,30H,2-4,7,18-26H2,1H3
InChIKeyKFGWNVHDAZKSDI-UHFFFAOYSA-N
XLogP5.87
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzotriazol-1-yl-[6-[4-(4-octoxyphenyl)piperazin-1-yl]-3-pyridinyl]methanone
CID 57003578
benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone
CID 57035155
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone
CID 56988742
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
[6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone
CID 140981142
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99935808
4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid
CID 22713170
1-[4-[4-(3-hexoxyphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729325

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone (CID 56996781) is benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone is CCCCCCOc1ccc(N2CCC(N3CCN(c4ccc(C(=O)n5nnc6ccccc65)cc4)CC3)CC2)cc1.
What is the InChIKey of benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone?
The InChIKey is KFGWNVHDAZKSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O2/c1-2-3-4-7-26-42-31-16-14-29(15-17-31)37-20-18-30(19-21-37)39-24-22-38(23-25-39)28-12-10-27(11-13-28)34(41)40-33-9-6-5-8-32(33)35-36-40/h5-6,8-17,30H,2-4,7,18-26H2,1H3.
What are the key properties of benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone?
benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone has a molecular weight of 566.75 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone is sourced from PubChem (CID 56996781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).