(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone

C14H18BrNO3 — CID 80661673

IUPAC(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Br)CC2)c(OC)c1
InChIInChI=1S/C14H18BrNO3/c1-18-11-3-4-12(13(9-11)19-2)14(17)16-7-5-10(15)6-8-16/h3-4,9-10H,5-8H2,1-2H3
InChIKeyNXTXNIODSKNXLE-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.70
Rot. Bonds3

About (4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone

(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone (PubChem CID 80661673) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
PubChem CID80661673
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Br)CC2)c(OC)c1
InChIInChI=1S/C14H18BrNO3/c1-18-11-3-4-12(13(9-11)19-2)14(17)16-7-5-10(15)6-8-16/h3-4,9-10H,5-8H2,1-2H3
InChIKeyNXTXNIODSKNXLE-UHFFFAOYSA-N
XLogP2.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
(2,4-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544370
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
(2,4-dimethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999763
[4-(benzenesulfonyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 90589371
[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 46906356
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 115969440
(2,4-dimethoxyphenyl)-[4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]piperidin-1-yl]methanone
CID 22083140
(2R)-2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119300869

Frequently Asked Questions

What is the IUPAC name of (4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of (4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone (CID 80661673) is (4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for (4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for (4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(Br)CC2)c(OC)c1.
What is the InChIKey of (4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone?
The InChIKey is NXTXNIODSKNXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-18-11-3-4-12(13(9-11)19-2)14(17)16-7-5-10(15)6-8-16/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of (4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone?
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone has a molecular weight of 328.21 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 80661673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).