N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide

C19H31BrIN3O — CID 111960356

IUPACN-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N/C)NCC(C)(C)c2cccc(Br)c2)CC1.I
InChIInChI=1S/C19H30BrN3O.HI/c1-5-24-17-9-11-23(12-10-17)18(21-4)22-14-19(2,3)15-7-6-8-16(20)13-15;/h6-8,13,17H,5,9-12,14H2,1-4H3,(H,21,22);1H
InChIKeyNQEQWWZXVNOVHB-UHFFFAOYSA-N
MW524.29 g/mol
LogP4.42
Rot. Bonds5

About N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide

N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111960356) has the molecular formula C19H31BrIN3O and a molecular weight of 524.29 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111960356
Molecular FormulaC19H31BrIN3O
Molecular Weight524.29 g/mol
Exact Mass523.07
IUPAC NameN-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N/C)NCC(C)(C)c2cccc(Br)c2)CC1.I
InChIInChI=1S/C19H30BrN3O.HI/c1-5-24-17-9-11-23(12-10-17)18(21-4)22-14-19(2,3)15-7-6-8-16(20)13-15;/h6-8,13,17H,5,9-12,14H2,1-4H3,(H,21,22);1H
InChIKeyNQEQWWZXVNOVHB-UHFFFAOYSA-N
XLogP4.42
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.29
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958776
4-ethoxy-N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111959266
ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329444
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
4-ethoxy-N-ethyl-N'-(2-methyl-2-phenylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111958732
4-ethoxy-N'-methyl-N-(2-phenoxyethyl)piperidine-1-carboximidamide;hydroiodide
CID 111958946
4-ethoxy-N'-methyl-N-[2-(3-methylphenoxy)ethyl]piperidine-1-carboximidamide
CID 111959903
N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958879
N-[2-(3-chlorophenyl)ethyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111960053
N-(2,2-diphenylethyl)-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111958951
4-ethoxy-N'-methyl-N-(2-phenylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111958540
4-ethoxy-N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958210

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 111960356) is N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide is CCOC1CCN(/C(=N/C)NCC(C)(C)c2cccc(Br)c2)CC1.I.
What is the InChIKey of N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is NQEQWWZXVNOVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O.HI/c1-5-24-17-9-11-23(12-10-17)18(21-4)22-14-19(2,3)15-7-6-8-16(20)13-15;/h6-8,13,17H,5,9-12,14H2,1-4H3,(H,21,22);1H.
What are the key properties of N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide?
N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 524.29 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111960356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).