(1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride

C19H21ClINO2 — CID 18919861

IUPAC(1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride
SMILESCl.O=C(OC1CCN(Cc2ccccc2)CC1)c1cccc(I)c1
InChIInChI=1S/C19H20INO2.ClH/c20-17-8-4-7-16(13-17)19(22)23-18-9-11-21(12-10-18)14-15-5-2-1-3-6-15;/h1-8,13,18H,9-12,14H2;1H
InChIKeySUWMWNNHXFHCLT-UHFFFAOYSA-N
MW457.74 g/mol
LogP4.53
Rot. Bonds4

About (1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride

(1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride (PubChem CID 18919861) has the molecular formula C19H21ClINO2 and a molecular weight of 457.74 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride
PubChem CID18919861
Molecular FormulaC19H21ClINO2
Molecular Weight457.74 g/mol
Exact Mass457.03
IUPAC Name(1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride
SMILESCl.O=C(OC1CCN(Cc2ccccc2)CC1)c1cccc(I)c1
InChIInChI=1S/C19H20INO2.ClH/c20-17-8-4-7-16(13-17)19(22)23-18-9-11-21(12-10-18)14-15-5-2-1-3-6-15;/h1-8,13,18H,9-12,14H2;1H
InChIKeySUWMWNNHXFHCLT-UHFFFAOYSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.74
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-methylphenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919781
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932
(1-benzylpiperidin-4-yl) 2-methylbenzoate
CID 18919792
(1-benzylpiperidin-4-yl) prop-2-enyl carbonate
CID 11242829
(1-benzylpiperidin-4-yl) 3-oxobutanoate
CID 13108113
[1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919904
[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919824
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-fluorobenzoate
CID 18919757
3-iodo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55945445
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
CID 3077580
(1-benzylpiperidin-4-yl) 5-nitropyridine-2-carboxylate
CID 18919766

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride?
The IUPAC name of (1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride (CID 18919861) is (1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride.
What is the SMILES notation for (1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride?
The canonical SMILES for (1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride is Cl.O=C(OC1CCN(Cc2ccccc2)CC1)c1cccc(I)c1.
What is the InChIKey of (1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride?
The InChIKey is SUWMWNNHXFHCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20INO2.ClH/c20-17-8-4-7-16(13-17)19(22)23-18-9-11-21(12-10-18)14-15-5-2-1-3-6-15;/h1-8,13,18H,9-12,14H2;1H.
What are the key properties of (1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride?
(1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride has a molecular weight of 457.74 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride is sourced from PubChem (CID 18919861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).