(1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate

C20H22ClNO2 — CID 67644736

IUPAC(1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCN(Cc3ccccc3)CC2Cl)cc1
InChIInChI=1S/C20H22ClNO2/c1-15-7-9-17(10-8-15)20(23)24-19-11-12-22(14-18(19)21)13-16-5-3-2-4-6-16/h2-10,18-19H,11-14H2,1H3
InChIKeyAQPUQEONOWXYPZ-UHFFFAOYSA-N
MW343.85 g/mol
LogP4.03
Rot. Bonds4

About (1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate

(1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate (PubChem CID 67644736) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is (1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate
PubChem CID67644736
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name(1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCN(Cc3ccccc3)CC2Cl)cc1
InChIInChI=1S/C20H22ClNO2/c1-15-7-9-17(10-8-15)20(23)24-19-11-12-22(14-18(19)21)13-16-5-3-2-4-6-16/h2-10,18-19H,11-14H2,1H3
InChIKeyAQPUQEONOWXYPZ-UHFFFAOYSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-methylphenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919781
3-chloro-4-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 102960231
(3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
CID 170172706
[(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate
CID 163197566
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665
(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride
CID 44533091
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde
CID 174367188
bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid
CID 67295181
1-benzyl-3-methoxypiperidin-4-ol
CID 54277205
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate?
The IUPAC name of (1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate (CID 67644736) is (1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate.
What is the SMILES notation for (1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate?
The canonical SMILES for (1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate is Cc1ccc(C(=O)OC2CCN(Cc3ccccc3)CC2Cl)cc1.
What is the InChIKey of (1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate?
The InChIKey is AQPUQEONOWXYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-15-7-9-17(10-8-15)20(23)24-19-11-12-22(14-18(19)21)13-16-5-3-2-4-6-16/h2-10,18-19H,11-14H2,1H3.
What are the key properties of (1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate?
(1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate has a molecular weight of 343.85 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate is sourced from PubChem (CID 67644736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).