[1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride

C19H20BrCl2NO2 — CID 18919904

IUPAC[1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
SMILESCl.O=C(OC1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19BrClNO2.ClH/c20-16-5-1-14(2-6-16)13-22-11-9-18(10-12-22)24-19(23)15-3-7-17(21)8-4-15;/h1-8,18H,9-13H2;1H
InChIKeyKTDQWELBRMWIDM-UHFFFAOYSA-N
MW445.18 g/mol
LogP5.35
Rot. Bonds4

About [1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride

[1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride (PubChem CID 18919904) has the molecular formula C19H20BrCl2NO2 and a molecular weight of 445.18 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
PubChem CID18919904
Molecular FormulaC19H20BrCl2NO2
Molecular Weight445.18 g/mol
Exact Mass443.01
IUPAC Name[1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
SMILESCl.O=C(OC1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19BrClNO2.ClH/c20-16-5-1-14(2-6-16)13-22-11-9-18(10-12-22)24-19(23)15-3-7-17(21)8-4-15;/h1-8,18H,9-13H2;1H
InChIKeyKTDQWELBRMWIDM-UHFFFAOYSA-N
XLogP5.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.18
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-fluorobenzoate
CID 18919757
[1-[(4-methylphenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919781
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903233
(1-benzylpiperidin-4-yl) 3-iodobenzoate;hydrochloride
CID 18919861
1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 783332
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606346
4-bromo-1-[(4-chlorophenyl)methyl]piperidine
CID 80679127
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
4-bromo-1-[(4-bromophenyl)methyl]piperidine
CID 80680051
[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl] carbamate
CID 175174460
methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate
CID 83983260

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride?
The IUPAC name of [1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride (CID 18919904) is [1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride.
What is the SMILES notation for [1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride?
The canonical SMILES for [1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride is Cl.O=C(OC1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride?
The InChIKey is KTDQWELBRMWIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO2.ClH/c20-16-5-1-14(2-6-16)13-22-11-9-18(10-12-22)24-19(23)15-3-7-17(21)8-4-15;/h1-8,18H,9-13H2;1H.
What are the key properties of [1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride?
[1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride has a molecular weight of 445.18 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride is sourced from PubChem (CID 18919904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).