[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone

C22H24BrNO4 — CID 33362988

IUPAC[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone
SMILESCCOc1c(Br)cc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H24BrNO4/c1-3-28-21-18(23)13-17(14-19(21)27-2)22(26)24-11-9-16(10-12-24)20(25)15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3
InChIKeyKETKLDXYIHZCBE-UHFFFAOYSA-N
MW446.34 g/mol
LogP4.59
Rot. Bonds6

About [1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone

[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone (PubChem CID 33362988) has the molecular formula C22H24BrNO4 and a molecular weight of 446.34 g/mol. Its IUPAC name is [1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone
PubChem CID33362988
Molecular FormulaC22H24BrNO4
Molecular Weight446.34 g/mol
Exact Mass445.09
IUPAC Name[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone
SMILESCCOc1c(Br)cc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H24BrNO4/c1-3-28-21-18(23)13-17(14-19(21)27-2)22(26)24-11-9-16(10-12-24)20(25)15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3
InChIKeyKETKLDXYIHZCBE-UHFFFAOYSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 35510412
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400084
(3-bromo-4-ethoxy-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119634884
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55822321
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32500986
N-(2-ethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide
CID 126021956
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone (CID 33362988) is [1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone is CCOc1c(Br)cc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)cc1OC.
What is the InChIKey of [1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone?
The InChIKey is KETKLDXYIHZCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4/c1-3-28-21-18(23)13-17(14-19(21)27-2)22(26)24-11-9-16(10-12-24)20(25)15-7-5-4-6-8-15/h4-8,13-14,16H,3,9-12H2,1-2H3.
What are the key properties of [1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone?
[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone has a molecular weight of 446.34 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 33362988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).