3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride

C17H25BrClN3O2 — CID 120578254

IUPAC3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C17H24BrN3O2.ClH/c18-14-6-4-13(5-7-14)11-17(23)21-10-2-1-3-15(21)12-20-16(22)8-9-19;/h4-7,15H,1-3,8-12,19H2,(H,20,22);1H
InChIKeyWTBMKUKAZKSOPC-UHFFFAOYSA-N
MW418.76 g/mol
LogP2.26
Rot. Bonds6

About 3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride

3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120578254) has the molecular formula C17H25BrClN3O2 and a molecular weight of 418.76 g/mol. Its IUPAC name is 3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120578254
Molecular FormulaC17H25BrClN3O2
Molecular Weight418.76 g/mol
Exact Mass417.08
IUPAC Name3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C17H24BrN3O2.ClH/c18-14-6-4-13(5-7-14)11-17(23)21-10-2-1-3-15(21)12-20-16(22)8-9-19;/h4-7,15H,1-3,8-12,19H2,(H,20,22);1H
InChIKeyWTBMKUKAZKSOPC-UHFFFAOYSA-N
XLogP2.26
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579244
3-amino-N-[[1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120578635
3-amino-N-[[1-[2-(5-bromothiophen-2-yl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120579347
2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63249383
2-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578888
3-amino-N-[[1-[2-(2,5-difluorophenyl)acetyl]piperidin-2-yl]methyl]propanamide
CID 120578823
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
3-amino-N-[[1-(4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide
CID 120579429
3-amino-N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579480
3-amino-N-[[1-(3-naphthalen-2-ylpropanoyl)piperidin-2-yl]methyl]propanamide
CID 120579103
3-amino-N-[[1-(3-cyclopentylpropanoyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579242

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120578254) is 3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride is Cl.NCCC(=O)NCC1CCCCN1C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is WTBMKUKAZKSOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O2.ClH/c18-14-6-4-13(5-7-14)11-17(23)21-10-2-1-3-15(21)12-20-16(22)8-9-19;/h4-7,15H,1-3,8-12,19H2,(H,20,22);1H.
What are the key properties of 3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 418.76 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[2-(4-bromophenyl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120578254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).