(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone

C22H26BrNO3 — CID 35510412

IUPAC(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H26BrNO3/c1-3-27-21-19(23)14-18(15-20(21)26-2)22(25)24-11-9-17(10-12-24)13-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3
InChIKeyZSAZPFGYIMVOFN-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.95
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone

(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone (PubChem CID 35510412) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
PubChem CID35510412
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Name(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H26BrNO3/c1-3-27-21-19(23)14-18(15-20(21)26-2)22(25)24-11-9-17(10-12-24)13-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3
InChIKeyZSAZPFGYIMVOFN-UHFFFAOYSA-N
XLogP4.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone
CID 33362988
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
(3-bromo-4-ethoxy-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119634884
(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400084
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
CID 27553728
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55822321
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone
CID 124611529
(4-benzylpiperidin-1-yl)-(5,6-dimethoxy-1H-indol-3-yl)methanone
CID 113206938

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone (CID 35510412) is (4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone is CCOc1c(Br)cc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
The InChIKey is ZSAZPFGYIMVOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-3-27-21-19(23)14-18(15-20(21)26-2)22(25)24-11-9-17(10-12-24)13-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3.
What are the key properties of (4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone?
(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone has a molecular weight of 432.36 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone is sourced from PubChem (CID 35510412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).