2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride

C17H27BrClN3O — CID 119925580

IUPAC2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride
SMILESCC(NC(=O)CN1CCCC(C(C)N)C1)c1ccc(Br)cc1.Cl
InChIInChI=1S/C17H26BrN3O.ClH/c1-12(19)15-4-3-9-21(10-15)11-17(22)20-13(2)14-5-7-16(18)8-6-14;/h5-8,12-13,15H,3-4,9-11,19H2,1-2H3,(H,20,22);1H
InChIKeyOSGUXIKMAUNAPS-UHFFFAOYSA-N
MW404.78 g/mol
LogP3.11
Rot. Bonds5

About 2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride

2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride (PubChem CID 119925580) has the molecular formula C17H27BrClN3O and a molecular weight of 404.78 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride
PubChem CID119925580
Molecular FormulaC17H27BrClN3O
Molecular Weight404.78 g/mol
Exact Mass403.10
IUPAC Name2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride
SMILESCC(NC(=O)CN1CCCC(C(C)N)C1)c1ccc(Br)cc1.Cl
InChIInChI=1S/C17H26BrN3O.ClH/c1-12(19)15-4-3-9-21(10-15)11-17(22)20-13(2)14-5-7-16(18)8-6-14;/h5-8,12-13,15H,3-4,9-11,19H2,1-2H3,(H,20,22);1H
InChIKeyOSGUXIKMAUNAPS-UHFFFAOYSA-N
XLogP3.11
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 9305169
(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 124693934
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(4-bromo-2-methylphenyl)acetamide;hydrochloride
CID 119925366
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide;hydrochloride
CID 119925697
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907579
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide;hydrochloride
CID 119925570
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
2-[3-(1-aminoethyl)piperidin-1-yl]-N-cycloheptylacetamide;hydrochloride
CID 119925682
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[1-(4-bromophenyl)ethyl]acetamide
CID 60916302
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(cyanomethyl)acetamide
CID 63846958
2-[4,7-bis[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 100946771
2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide
CID 119926046

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride?
The IUPAC name of 2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride (CID 119925580) is 2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride?
The canonical SMILES for 2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride is CC(NC(=O)CN1CCCC(C(C)N)C1)c1ccc(Br)cc1.Cl.
What is the InChIKey of 2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride?
The InChIKey is OSGUXIKMAUNAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O.ClH/c1-12(19)15-4-3-9-21(10-15)11-17(22)20-13(2)14-5-7-16(18)8-6-14;/h5-8,12-13,15H,3-4,9-11,19H2,1-2H3,(H,20,22);1H.
What are the key properties of 2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride?
2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride has a molecular weight of 404.78 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 119925580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).