benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate

C29H31N5O3 — CID 22713185

IUPACbenzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(N2CCN(c3ccc(OC4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C29H31N5O3/c35-29(37-34-28-9-5-4-8-27(28)30-31-34)22-10-12-23(13-11-22)32-18-20-33(21-19-32)24-14-16-26(17-15-24)36-25-6-2-1-3-7-25/h4-5,8-17,25H,1-3,6-7,18-21H2
InChIKeySXUDDSXOSBSNSX-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.74
Rot. Bonds6

About benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate

benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate (PubChem CID 22713185) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate
PubChem CID22713185
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Namebenzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(N2CCN(c3ccc(OC4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C29H31N5O3/c35-29(37-34-28-9-5-4-8-27(28)30-31-34)22-10-12-23(13-11-22)32-18-20-33(21-19-32)24-14-16-26(17-15-24)36-25-6-2-1-3-7-25/h4-5,8-17,25H,1-3,6-7,18-21H2
InChIKeySXUDDSXOSBSNSX-UHFFFAOYSA-N
XLogP4.74
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.74
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': 'ester_of_HOBT', 'substructure': 'N/A'}

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Related Compounds

benzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 20655260
benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 87947629
benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 87947409
benzotriazol-1-yl 4-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 22645378
1-(4-cyclopentyloxyphenyl)-4-(trifluoromethylsulfonyl)piperazine
CID 91265545
4-cycloheptyloxybenzamide
CID 141109251
benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 22492948
1-(4-cycloheptyloxyphenyl)piperidin-4-amine
CID 82925702
benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone
CID 56996781
4-(4-cyclohexyloxyphenyl)benzoic acid
CID 23005106
benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 54122033
bromo 4-cyclobutyloxybenzoate
CID 70345059

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate (CID 22713185) is benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(N2CCN(c3ccc(OC4CCCCC4)cc3)CC2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate?
The InChIKey is SXUDDSXOSBSNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c35-29(37-34-28-9-5-4-8-27(28)30-31-34)22-10-12-23(13-11-22)32-18-20-33(21-19-32)24-14-16-26(17-15-24)36-25-6-2-1-3-7-25/h4-5,8-17,25H,1-3,6-7,18-21H2.
What are the key properties of benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate?
benzotriazol-1-yl 4-[4-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate has a molecular weight of 497.60 g/mol, XLogP of 4.74, 6 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-(4-cyclohexyloxyphenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 22713185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).