3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one

C20H30BrN3O2 — CID 86958356

IUPAC3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C3CCCN(C)C3)CC2)cc1Br
InChIInChI=1S/C20H30BrN3O2/c1-22-9-3-4-17(15-22)23-10-12-24(13-11-23)20(25)8-6-16-5-7-19(26-2)18(21)14-16/h5,7,14,17H,3-4,6,8-13,15H2,1-2H3
InChIKeySHJCTERTTFRDOT-UHFFFAOYSA-N
MW424.38 g/mol
LogP2.63
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one

3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one (PubChem CID 86958356) has the molecular formula C20H30BrN3O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one
PubChem CID86958356
Molecular FormulaC20H30BrN3O2
Molecular Weight424.38 g/mol
Exact Mass423.15
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C3CCCN(C)C3)CC2)cc1Br
InChIInChI=1S/C20H30BrN3O2/c1-22-9-3-4-17(15-22)23-10-12-24(13-11-23)20(25)8-6-16-5-7-19(26-2)18(21)14-16/h5,7,14,17H,3-4,6,8-13,15H2,1-2H3
InChIKeySHJCTERTTFRDOT-UHFFFAOYSA-N
XLogP2.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178580
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
CID 90593814
1-(4-cyclohexylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)butan-1-one
CID 18456269
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119632046
3-(3-bromo-4-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 38492414
3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159819

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one (CID 86958356) is 3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCN(C3CCCN(C)C3)CC2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one?
The InChIKey is SHJCTERTTFRDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O2/c1-22-9-3-4-17(15-22)23-10-12-24(13-11-23)20(25)8-6-16-5-7-19(26-2)18(21)14-16/h5,7,14,17H,3-4,6,8-13,15H2,1-2H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one?
3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one has a molecular weight of 424.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 86958356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).