3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride

C20H28ClNO3 — CID 134109001

IUPAC3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCc1ccc2c(C)c(C(=O)OCCCN3CCCCC3C)oc2c1.Cl
InChIInChI=1S/C20H27NO3.ClH/c1-14-8-9-17-16(3)19(24-18(17)13-14)20(22)23-12-6-11-21-10-5-4-7-15(21)2;/h8-9,13,15H,4-7,10-12H2,1-3H3;1H
InChIKeyYBOLZZWRRKQUKZ-UHFFFAOYSA-N
MW365.90 g/mol
LogP4.89
Rot. Bonds5

About 3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride

3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 134109001) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID134109001
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Name3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCc1ccc2c(C)c(C(=O)OCCCN3CCCCC3C)oc2c1.Cl
InChIInChI=1S/C20H27NO3.ClH/c1-14-8-9-17-16(3)19(24-18(17)13-14)20(22)23-12-6-11-21-10-5-4-7-15(21)2;/h8-9,13,15H,4-7,10-12H2,1-3H3;1H
InChIKeyYBOLZZWRRKQUKZ-UHFFFAOYSA-N
XLogP4.89
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpiperidin-1-yl)propyl furan-2-carboxylate;hydrochloride
CID 3050997
3-(2-methylpiperidin-1-yl)propyl 2-hydroxybenzoate;hydrochloride
CID 3051416
3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride
CID 138401134
3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride
CID 138401149
3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 3070419
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
methyl 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 2144725
2-piperidin-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate
CID 649473
3-(2-methylpiperidin-1-yl)propyl 2-phenoxyacetate;hydrochloride
CID 138401109
3-(2-methylpiperidin-1-yl)propyl 3-phenylpropanoate;hydrochloride
CID 3051498
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
2-piperidin-1-ylethyl 8-methylfuro[2,3-g][1,4]benzodioxine-7-carboxylate;hydrochloride
CID 138399237

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of 3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride (CID 134109001) is 3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride is Cc1ccc2c(C)c(C(=O)OCCCN3CCCCC3C)oc2c1.Cl.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is YBOLZZWRRKQUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3.ClH/c1-14-8-9-17-16(3)19(24-18(17)13-14)20(22)23-12-6-11-21-10-5-4-7-15(21)2;/h8-9,13,15H,4-7,10-12H2,1-3H3;1H.
What are the key properties of 3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride?
3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 365.90 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 134109001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).