benzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate

C31H35N5O2 — CID 22492934

IUPACbenzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate
SMILESCCC1CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1
InChIInChI=1S/C31H35N5O2/c1-2-23-7-15-27(16-8-23)34-19-21-35(22-20-34)28-17-13-25(14-18-28)24-9-11-26(12-10-24)31(37)38-36-30-6-4-3-5-29(30)32-33-36/h3-6,9-14,17-18,23,27H,2,7-8,15-16,19-22H2,1H3
InChIKeyUNXLIFDUUCCLEK-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.46
Rot. Bonds6

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

benzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate (PubChem CID 22492934) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate
PubChem CID22492934
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Namebenzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate
SMILESCCC1CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1
InChIInChI=1S/C31H35N5O2/c1-2-23-7-15-27(16-8-23)34-19-21-35(22-20-34)28-17-13-25(14-18-28)24-9-11-26(12-10-24)31(37)38-36-30-6-4-3-5-29(30)32-33-36/h3-6,9-14,17-18,23,27H,2,7-8,15-16,19-22H2,1H3
InChIKeyUNXLIFDUUCCLEK-UHFFFAOYSA-N
XLogP5.46
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzotriazol-1-yl 4-(dimethylamino)benzoate
CID 15959236
Benzotriazol-1-yl 4-(diethylamino)benzoate
CID 15959238
Benzotriazol-1-yl 2-[4-(diethylamino)phenyl]-2-oxoacetate
CID 154732737
1-(1H-1,2,3-benzotriazol-1-yl)acetone O-(2-methylbenzoyl)oxime
CID 5415523
1-methyl-6-(3''-(piperidin-1-ylmethyl)-[1,1''-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-4-carboxylic acid
CID 85468972
Benzotriazol-1-yl 3-fluoro-4-piperidin-1-ylbenzoate
CID 16105423
2-[(E)-2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid
CID 67335567
2-[2-[1-(3-Cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid
CID 67335571
Benzotriazol-1-yl 4-(4-methylpiperazin-1-ylmethyl)benzoate
CID 129742921
1H-Benzotriazol-1-yl 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoate
CID 139085239
[1-(Benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate
CID 883472
[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino] 2-methylbenzoate
CID 5911877

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate (CID 22492934) is benzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate is CCC1CCC(N2CCN(c3ccc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)cc3)CC2)CC1.
What is the InChIKey of benzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
The InChIKey is UNXLIFDUUCCLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-2-23-7-15-27(16-8-23)34-19-21-35(22-20-34)28-17-13-25(14-18-28)24-9-11-26(12-10-24)31(37)38-36-30-6-4-3-5-29(30)32-33-36/h3-6,9-14,17-18,23,27H,2,7-8,15-16,19-22H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate?
benzotriazol-1-yl 4-[4-[4-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate has a molecular weight of 509.65 g/mol, XLogP of 5.46, 6 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-(4-ethylcyclohexyl)piperazin-1-yl]phenyl]benzoate is sourced from PubChem (CID 22492934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).