[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone

C20H29BrN2O3 — CID 651427

IUPAC[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCOc1cc(CN2CCC(C(=O)N3CCCC(C)C3)CC2)cc(Br)c1O
InChIInChI=1S/C20H29BrN2O3/c1-14-4-3-7-23(12-14)20(25)16-5-8-22(9-6-16)13-15-10-17(21)19(24)18(11-15)26-2/h10-11,14,16,24H,3-9,12-13H2,1-2H3
InChIKeyJKFBCCMKVJJOAW-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.63
Rot. Bonds4

About [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone

[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 651427) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID651427
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Name[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCOc1cc(CN2CCC(C(=O)N3CCCC(C)C3)CC2)cc(Br)c1O
InChIInChI=1S/C20H29BrN2O3/c1-14-4-3-7-23(12-14)20(25)16-5-8-22(9-6-16)13-15-10-17(21)19(24)18(11-15)26-2/h10-11,14,16,24H,3-9,12-13H2,1-2H3
InChIKeyJKFBCCMKVJJOAW-UHFFFAOYSA-N
XLogP3.63
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 82956689
(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 783278
oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 2903448
(4-ethylpiperazin-1-yl)-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 4567358
2-bromo-4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methoxyphenol
CID 30842642
2-bromo-6-methoxy-4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenol
CID 102677741
4-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-bromo-6-methoxyphenol
CID 79986347
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82983196
4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-bromo-6-methoxyphenol
CID 114960179
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-2-bromo-6-methoxyphenol
CID 82964358

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 651427) is [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone is COc1cc(CN2CCC(C(=O)N3CCCC(C)C3)CC2)cc(Br)c1O.
What is the InChIKey of [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is JKFBCCMKVJJOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-14-4-3-7-23(12-14)20(25)16-5-8-22(9-6-16)13-15-10-17(21)19(24)18(11-15)26-2/h10-11,14,16,24H,3-9,12-13H2,1-2H3.
What are the key properties of [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 425.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 651427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).