(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone

C20H22BrNO2 — CID 27553728

IUPAC(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22BrNO2/c1-24-17-7-8-19(21)18(14-17)20(23)22-11-9-16(10-12-22)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3
InChIKeyIRWWUAMELXZRBW-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.55
Rot. Bonds4

About (4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone

(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone (PubChem CID 27553728) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
PubChem CID27553728
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22BrNO2/c1-24-17-7-8-19(21)18(14-17)20(23)22-11-9-16(10-12-22)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3
InChIKeyIRWWUAMELXZRBW-UHFFFAOYSA-N
XLogP4.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-methoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550754
(2-aminophenyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone;hydrochloride
CID 119945201
(4-benzylpiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665829
(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55885511
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 154836645
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905
(4-benzylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42785490

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone (CID 27553728) is (4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone is COc1ccc(Br)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone?
The InChIKey is IRWWUAMELXZRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-24-17-7-8-19(21)18(14-17)20(23)22-11-9-16(10-12-22)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone?
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone has a molecular weight of 388.31 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone is sourced from PubChem (CID 27553728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).