3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide

C17H26BrN3O2 — CID 120581253

IUPAC3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
SMILESCOc1ccc(Br)cc1CN1CCCCC1CNC(=O)CCN
InChIInChI=1S/C17H26BrN3O2/c1-23-16-6-5-14(18)10-13(16)12-21-9-3-2-4-15(21)11-20-17(22)7-8-19/h5-6,10,15H,2-4,7-9,11-12,19H2,1H3,(H,20,22)
InChIKeyHCDRVRNIPFSVQH-UHFFFAOYSA-N
MW384.32 g/mol
LogP2.28
Rot. Bonds7

About 3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide

3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide (PubChem CID 120581253) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
PubChem CID120581253
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Name3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
SMILESCOc1ccc(Br)cc1CN1CCCCC1CNC(=O)CCN
InChIInChI=1S/C17H26BrN3O2/c1-23-16-6-5-14(18)10-13(16)12-21-9-3-2-4-15(21)11-20-17(22)7-8-19/h5-6,10,15H,2-4,7-9,11-12,19H2,1H3,(H,20,22)
InChIKeyHCDRVRNIPFSVQH-UHFFFAOYSA-N
XLogP2.28
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911553
3-amino-N-[[1-[(3-hydroxy-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120911276
3-amino-N-[[1-[(2-bromophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581348
3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581326
3-amino-N-[[1-[(2,5-difluorophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581300
1-[(5-bromo-2-methoxyphenyl)methyl]-2-(bromomethyl)pyrrolidine
CID 80668876
3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911091
3-amino-N-[[1-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120911120
3-amino-N-[[1-[3-(2-methoxyphenyl)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120578219
3-amino-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581429
3-amino-N-[[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methyl]propanamide
CID 120911502
3-amino-N-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120910902

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide?
The IUPAC name of 3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide (CID 120581253) is 3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide is COc1ccc(Br)cc1CN1CCCCC1CNC(=O)CCN.
What is the InChIKey of 3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide?
The InChIKey is HCDRVRNIPFSVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-23-16-6-5-14(18)10-13(16)12-21-9-3-2-4-15(21)11-20-17(22)7-8-19/h5-6,10,15H,2-4,7-9,11-12,19H2,1H3,(H,20,22).
What are the key properties of 3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide?
3-amino-N-[[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide has a molecular weight of 384.32 g/mol, XLogP of 2.28, 7 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-methoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide is sourced from PubChem (CID 120581253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).