ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C19H30IN3O3 — CID 110994248

IUPACethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccc(OC)c(C)c2)C1.I
InChIInChI=1S/C19H29N3O3.HI/c1-5-25-18(23)16-7-6-10-22(13-16)19(20-3)21-12-15-8-9-17(24-4)14(2)11-15;/h8-9,11,16H,5-7,10,12-13H2,1-4H3,(H,20,21);1H
InChIKeyNBVKXUUTHQWGGJ-UHFFFAOYSA-N
MW475.37 g/mol
LogP2.97
Rot. Bonds5

About ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994248) has the molecular formula C19H30IN3O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994248
Molecular FormulaC19H30IN3O3
Molecular Weight475.37 g/mol
Exact Mass475.13
IUPAC Nameethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCc2ccc(OC)c(C)c2)C1.I
InChIInChI=1S/C19H29N3O3.HI/c1-5-25-18(23)16-7-6-10-22(13-16)19(20-3)21-12-15-8-9-17(24-4)14(2)11-15;/h8-9,11,16H,5-7,10,12-13H2,1-4H3,(H,20,21);1H
InChIKeyNBVKXUUTHQWGGJ-UHFFFAOYSA-N
XLogP2.97
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993861
ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993108
ethyl 1-[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994834
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995112
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993678
ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238
ethyl 1-[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157654
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993679
ethyl 1-[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993425
ethyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993724
ethyl 1-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993664
ethyl 1-[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992934

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994248) is ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCc2ccc(OC)c(C)c2)C1.I.
What is the InChIKey of ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is NBVKXUUTHQWGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.HI/c1-5-25-18(23)16-7-6-10-22(13-16)19(20-3)21-12-15-8-9-17(24-4)14(2)11-15;/h8-9,11,16H,5-7,10,12-13H2,1-4H3,(H,20,21);1H.
What are the key properties of ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 475.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).