1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one

C17H25BrN2O2 — CID 119375894

IUPAC1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one
SMILESCOCCC(Cc1cccc(Br)c1)C(=O)N1CCC(N)CC1
InChIInChI=1S/C17H25BrN2O2/c1-22-10-7-14(11-13-3-2-4-15(18)12-13)17(21)20-8-5-16(19)6-9-20/h2-4,12,14,16H,5-11,19H2,1H3
InChIKeyJWLXLTNBAGSFER-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.59
Rot. Bonds6

About 1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one

1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one (PubChem CID 119375894) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one
PubChem CID119375894
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Name1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one
SMILESCOCCC(Cc1cccc(Br)c1)C(=O)N1CCC(N)CC1
InChIInChI=1S/C17H25BrN2O2/c1-22-10-7-14(11-13-3-2-4-15(18)12-13)17(21)20-8-5-16(19)6-9-20/h2-4,12,14,16H,5-11,19H2,1H3
InChIKeyJWLXLTNBAGSFER-UHFFFAOYSA-N
XLogP2.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
CID 119167743
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methoxybutan-1-one
CID 119417559
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride
CID 119633686
2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119647862
2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651253
2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid
CID 119203225
2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119560165
2-[(3-bromophenyl)methyl]-4-methoxy-N-(2-piperidin-3-ylethyl)butanamide
CID 119558350
2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one
CID 119635362
2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride
CID 119635361
2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119580283
2-(aminomethyl)-1-[4-(methoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 63972715

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one (CID 119375894) is 1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one is COCCC(Cc1cccc(Br)c1)C(=O)N1CCC(N)CC1.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one?
The InChIKey is JWLXLTNBAGSFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-22-10-7-14(11-13-3-2-4-15(18)12-13)17(21)20-8-5-16(19)6-9-20/h2-4,12,14,16H,5-11,19H2,1H3.
What are the key properties of 1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one?
1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one has a molecular weight of 369.30 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one is sourced from PubChem (CID 119375894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).