ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C17H25BrIN3O2 — CID 111977312

IUPACethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2ccc(Br)cc2)CC1.I
InChIInChI=1S/C17H24BrN3O2.HI/c1-3-23-16(22)14-8-10-21(11-9-14)17(19-2)20-12-13-4-6-15(18)7-5-13;/h4-7,14H,3,8-12H2,1-2H3,(H,19,20);1H
InChIKeyRHOYDYPWZHKNKK-UHFFFAOYSA-N
MW510.21 g/mol
LogP3.42
Rot. Bonds4

About ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111977312) has the molecular formula C17H25BrIN3O2 and a molecular weight of 510.21 g/mol. Its IUPAC name is ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111977312
Molecular FormulaC17H25BrIN3O2
Molecular Weight510.21 g/mol
Exact Mass509.02
IUPAC Nameethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2ccc(Br)cc2)CC1.I
InChIInChI=1S/C17H24BrN3O2.HI/c1-3-23-16(22)14-8-10-21(11-9-14)17(19-2)20-12-13-4-6-15(18)7-5-13;/h4-7,14H,3,8-12H2,1-2H3,(H,19,20);1H
InChIKeyRHOYDYPWZHKNKK-UHFFFAOYSA-N
XLogP3.42
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
ethyl 1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157536
ethyl 1-[N-[[4-(diethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156152
ethyl 1-[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156645
ethyl 1-[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155325
ethyl 1-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977314
ethyl 1-[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156274
ethyl 1-[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156104
ethyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157339
ethyl 1-[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155540
ethyl 1-[N-[2-(4-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157931
ethyl 1-[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157654

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111977312) is ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCc2ccc(Br)cc2)CC1.I.
What is the InChIKey of ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is RHOYDYPWZHKNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O2.HI/c1-3-23-16(22)14-8-10-21(11-9-14)17(19-2)20-12-13-4-6-15(18)7-5-13;/h4-7,14H,3,8-12H2,1-2H3,(H,19,20);1H.
What are the key properties of ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 510.21 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111977312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).