N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

C18H28BrN3O2S — CID 109448829

IUPACN-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Br)s1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C18H28BrN3O2S/c1-20-18(21-12-16-5-6-17(19)25-16)22-9-7-14(8-10-22)24-13-15-4-2-3-11-23-15/h5-6,14-15H,2-4,7-13H2,1H3,(H,20,21)
InChIKeyQLKKFGGNFLZHPX-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.64
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide

N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (PubChem CID 109448829) has the molecular formula C18H28BrN3O2S and a molecular weight of 430.41 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
PubChem CID109448829
Molecular FormulaC18H28BrN3O2S
Molecular Weight430.41 g/mol
Exact Mass429.11
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Br)s1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C18H28BrN3O2S/c1-20-18(21-12-16-5-6-17(19)25-16)22-9-7-14(8-10-22)24-13-15-4-2-3-11-23-15/h5-6,14-15H,2-4,7-13H2,1H3,(H,20,21)
InChIKeyQLKKFGGNFLZHPX-UHFFFAOYSA-N
XLogP3.64
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446785
N-[(2-chlorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448859
N-(furan-2-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447400
N'-methyl-N-(naphthalen-1-ylmethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448727
N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448780
N'-methyl-N-[(4-nitrophenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449733
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448407
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448427
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450065
N'-methyl-4-(oxan-2-ylmethoxy)-N-prop-2-ynylpiperidine-1-carboximidamide
CID 109447385
N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447258

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide (CID 109448829) is N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is C/N=C(\NCc1ccc(Br)s1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
The InChIKey is QLKKFGGNFLZHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN3O2S/c1-20-18(21-12-16-5-6-17(19)25-16)22-9-7-14(8-10-22)24-13-15-4-2-3-11-23-15/h5-6,14-15H,2-4,7-13H2,1H3,(H,20,21).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide?
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide has a molecular weight of 430.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide is sourced from PubChem (CID 109448829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).