3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride

C18H27BrClN3O2 — CID 120911091

IUPAC3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C18H26BrN3O2.ClH/c19-15-9-13-5-8-24-18(13)14(10-15)12-22-7-2-1-3-16(22)11-21-17(23)4-6-20;/h9-10,16H,1-8,11-12,20H2,(H,21,23);1H
InChIKeyWHXTUBOIRRWIGU-UHFFFAOYSA-N
MW432.79 g/mol
LogP2.63
Rot. Bonds6

About 3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride

3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120911091) has the molecular formula C18H27BrClN3O2 and a molecular weight of 432.79 g/mol. Its IUPAC name is 3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120911091
Molecular FormulaC18H27BrClN3O2
Molecular Weight432.79 g/mol
Exact Mass431.10
IUPAC Name3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C18H26BrN3O2.ClH/c19-15-9-13-5-8-24-18(13)14(10-15)12-22-7-2-1-3-16(22)11-21-17(23)4-6-20;/h9-10,16H,1-8,11-12,20H2,(H,21,23);1H
InChIKeyWHXTUBOIRRWIGU-UHFFFAOYSA-N
XLogP2.63
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[1-[(2-bromophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581348
3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
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3-amino-N-[[1-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911131
3-amino-N-[[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581300
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072585
3-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911439
3-amino-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methyl]propanamide
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3-amino-N-[[1-[(4-bromo-1-methylpyrazol-5-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911373
3-amino-N-[[1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911553
3-amino-N-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120910902
3-amino-N-[[1-(thiadiazol-4-ylmethyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911161
3-amino-N-[[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methyl]propanamide
CID 120911502

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120911091) is 3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride is Cl.NCCC(=O)NCC1CCCCN1Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is WHXTUBOIRRWIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2.ClH/c19-15-9-13-5-8-24-18(13)14(10-15)12-22-7-2-1-3-16(22)11-21-17(23)4-6-20;/h9-10,16H,1-8,11-12,20H2,(H,21,23);1H.
What are the key properties of 3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 432.79 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120911091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).