1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone

C20H29BrN2O — CID 95617535

IUPAC1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCCCC[C@@H]1C1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C20H29BrN2O/c1-16(24)23-12-6-2-3-9-20(23)17-10-13-22(14-11-17)15-18-7-4-5-8-19(18)21/h4-5,7-8,17,20H,2-3,6,9-15H2,1H3/t20-/m1/s1
InChIKeyAECDAUPPFXJJKP-HXUWFJFHSA-N
MW393.37 g/mol
LogP4.45
Rot. Bonds3

About 1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone

1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone (PubChem CID 95617535) has the molecular formula C20H29BrN2O and a molecular weight of 393.37 g/mol. Its IUPAC name is 1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone
PubChem CID95617535
Molecular FormulaC20H29BrN2O
Molecular Weight393.37 g/mol
Exact Mass392.15
IUPAC Name1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone
SMILESCC(=O)N1CCCCC[C@@H]1C1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C20H29BrN2O/c1-16(24)23-12-6-2-3-9-20(23)17-10-13-22(14-11-17)15-18-7-4-5-8-19(18)21/h4-5,7-8,17,20H,2-3,6,9-15H2,1H3/t20-/m1/s1
InChIKeyAECDAUPPFXJJKP-HXUWFJFHSA-N
XLogP4.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 171336029
N-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 113223431
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 90483831
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55437296
N-[(2-bromophenyl)methyl]-2-methylpiperidine-1-carboxamide
CID 108897902
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
(2R)-2-[1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-yl]-N-propan-2-ylazepane-1-carboxamide
CID 95348571
1-(2-cyclopentylpyrrolidin-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78916994
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 55138055

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone (CID 95617535) is 1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone is CC(=O)N1CCCCC[C@@H]1C1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone?
The InChIKey is AECDAUPPFXJJKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29BrN2O/c1-16(24)23-12-6-2-3-9-20(23)17-10-13-22(14-11-17)15-18-7-4-5-8-19(18)21/h4-5,7-8,17,20H,2-3,6,9-15H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone?
1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone has a molecular weight of 393.37 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]azepan-1-yl]ethanone is sourced from PubChem (CID 95617535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).