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

C28H37N5O2 — CID 22713230

IUPACbenzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate
SMILESCCCCCC1CCC(N2CCN(c3ccc(C(=O)On4nnc5ccccc54)cc3)CC2)CC1
InChIInChI=1S/C28H37N5O2/c1-2-3-4-7-22-10-14-24(15-11-22)31-18-20-32(21-19-31)25-16-12-23(13-17-25)28(34)35-33-27-9-6-5-8-26(27)29-30-33/h5-6,8-9,12-13,16-17,22,24H,2-4,7,10-11,14-15,18-21H2,1H3
InChIKeyCKITTXNQHGJUOS-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.96
Rot. Bonds8

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

benzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate (PubChem CID 22713230) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate
PubChem CID22713230
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Namebenzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate
SMILESCCCCCC1CCC(N2CCN(c3ccc(C(=O)On4nnc5ccccc54)cc3)CC2)CC1
InChIInChI=1S/C28H37N5O2/c1-2-3-4-7-22-10-14-24(15-11-22)31-18-20-32(21-19-31)25-16-12-23(13-17-25)28(34)35-33-27-9-6-5-8-26(27)29-30-33/h5-6,8-9,12-13,16-17,22,24H,2-4,7,10-11,14-15,18-21H2,1H3
InChIKeyCKITTXNQHGJUOS-UHFFFAOYSA-N
XLogP4.96
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate (CID 22713230) is benzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate is CCCCCC1CCC(N2CCN(c3ccc(C(=O)On4nnc5ccccc54)cc3)CC2)CC1.
What is the InChIKey of benzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate?
The InChIKey is CKITTXNQHGJUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-2-3-4-7-22-10-14-24(15-11-22)31-18-20-32(21-19-31)25-16-12-23(13-17-25)28(34)35-33-27-9-6-5-8-26(27)29-30-33/h5-6,8-9,12-13,16-17,22,24H,2-4,7,10-11,14-15,18-21H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate?
benzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate has a molecular weight of 475.64 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 22713230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).