(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone

C14H17BrClNO2 — CID 114682915

IUPAC(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(Cl)C(C)C2)c1
InChIInChI=1S/C14H17BrClNO2/c1-9-8-17(6-5-13(9)16)14(18)11-7-10(19-2)3-4-12(11)15/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyONVPFPYRSHKYTC-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.55
Rot. Bonds2

About (2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone

(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone (PubChem CID 114682915) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
PubChem CID114682915
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(Cl)C(C)C2)c1
InChIInChI=1S/C14H17BrClNO2/c1-9-8-17(6-5-13(9)16)14(18)11-7-10(19-2)3-4-12(11)15/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyONVPFPYRSHKYTC-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
(2-bromo-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482586
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone
CID 107941466
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
(2-bromo-5-methoxyphenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63621547
1-(2-bromo-5-methoxybenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038523
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
(2-hydroxy-5-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501379

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone (CID 114682915) is (2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone is COc1ccc(Br)c(C(=O)N2CCC(Cl)C(C)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone?
The InChIKey is ONVPFPYRSHKYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c1-9-8-17(6-5-13(9)16)14(18)11-7-10(19-2)3-4-12(11)15/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone?
(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone has a molecular weight of 346.65 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 114682915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).