(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride

C21H34ClNO2 — CID 2928387

IUPAC(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride
SMILESCN1CCCC(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1.Cl
InChIInChI=1S/C21H33NO2.ClH/c1-20(2,3)16-11-15(12-17(13-16)21(4,5)6)19(23)24-18-9-8-10-22(7)14-18;/h11-13,18H,8-10,14H2,1-7H3;1H
InChIKeyZDUKEQBAUWTGDN-UHFFFAOYSA-N
MW367.96 g/mol
LogP4.95
Rot. Bonds2

About (1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride

(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride (PubChem CID 2928387) has the molecular formula C21H34ClNO2 and a molecular weight of 367.96 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride
PubChem CID2928387
Molecular FormulaC21H34ClNO2
Molecular Weight367.96 g/mol
Exact Mass367.23
IUPAC Name(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride
SMILESCN1CCCC(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1.Cl
InChIInChI=1S/C21H33NO2.ClH/c1-20(2,3)16-11-15(12-17(13-16)21(4,5)6)19(23)24-18-9-8-10-22(7)14-18;/h11-13,18H,8-10,14H2,1-7H3;1H
InChIKeyZDUKEQBAUWTGDN-UHFFFAOYSA-N
XLogP4.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.96
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride 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

[(3R)-1-methylpiperidin-3-yl] 4-fluorobenzoate
CID 844358
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
(1-methylpiperidin-3-yl) 4-cyanobenzoate
CID 4171248
(1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate
CID 4145883
(1-methylpiperidin-3-yl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate;hydrochloride
CID 18776230
[(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 844450
(1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride
CID 53352548
[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
CID 806606
[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate
CID 805331
[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate
CID 2375076
(1-methylpiperidin-3-yl) 2-bromobenzoate
CID 4991215
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride?
The IUPAC name of (1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride (CID 2928387) is (1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride is CN1CCCC(OC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1.Cl.
What is the InChIKey of (1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride?
The InChIKey is ZDUKEQBAUWTGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2.ClH/c1-20(2,3)16-11-15(12-17(13-16)21(4,5)6)19(23)24-18-9-8-10-22(7)14-18;/h11-13,18H,8-10,14H2,1-7H3;1H.
What are the key properties of (1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride?
(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride has a molecular weight of 367.96 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride is sourced from PubChem (CID 2928387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).