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

C19H31IN4O3 — CID 111327149

IUPACethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(COC)cc2)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-26-19(24)23-11-9-17(10-12-23)22-18(20-2)21-13-15-5-7-16(8-6-15)14-25-3;/h5-8,17H,4,9-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyGIYJCFRCEYYUTN-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.74
Rot. Bonds6

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

ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111327149) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111327149
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Nameethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(COC)cc2)CC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-26-19(24)23-11-9-17(10-12-23)22-18(20-2)21-13-15-5-7-16(8-6-15)14-25-3;/h5-8,17H,4,9-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyGIYJCFRCEYYUTN-UHFFFAOYSA-N
XLogP2.74
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327614
ethyl 4-[[N-[(4-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327855
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329158
ethyl 4-[[N'-methyl-N-[(4-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327538
ethyl 4-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328556
ethyl 4-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327911
ethyl 4-[[N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111795968
ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328818
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328531

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111327149) is ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(COC)cc2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is GIYJCFRCEYYUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-4-26-19(24)23-11-9-17(10-12-23)22-18(20-2)21-13-15-5-7-16(8-6-15)14-25-3;/h5-8,17H,4,9-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111327149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).