methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate

C26H42N2O2 — CID 58767708

IUPACmethyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate
SMILESCCCCN1CCN(c2cc(C(=O)OC)ccc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C26H42N2O2/c1-6-7-14-27-15-17-28(18-16-27)24-19-21(25(29)30-5)10-13-23(24)20-8-11-22(12-9-20)26(2,3)4/h10,13,19-20,22H,6-9,11-12,14-18H2,1-5H3
InChIKeyPEJWAXRECQKVRY-UHFFFAOYSA-N
MW414.63 g/mol
LogP5.72
Rot. Bonds6

About methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate

methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate (PubChem CID 58767708) has the molecular formula C26H42N2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate
PubChem CID58767708
Molecular FormulaC26H42N2O2
Molecular Weight414.63 g/mol
Exact Mass414.32
IUPAC Namemethyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate
SMILESCCCCN1CCN(c2cc(C(=O)OC)ccc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C26H42N2O2/c1-6-7-14-27-15-17-28(18-16-27)24-19-21(25(29)30-5)10-13-23(24)20-8-11-22(12-9-20)26(2,3)4/h10,13,19-20,22H,6-9,11-12,14-18H2,1-5H3
InChIKeyPEJWAXRECQKVRY-UHFFFAOYSA-N
XLogP5.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate (CID 58767708) is methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate is CCCCN1CCN(c2cc(C(=O)OC)ccc2C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate?
The InChIKey is PEJWAXRECQKVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O2/c1-6-7-14-27-15-17-28(18-16-27)24-19-21(25(29)30-5)10-13-23(24)20-8-11-22(12-9-20)26(2,3)4/h10,13,19-20,22H,6-9,11-12,14-18H2,1-5H3.
What are the key properties of methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate?
methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate has a molecular weight of 414.63 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)benzoate is sourced from PubChem (CID 58767708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).