ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C21H32IN3O2 — CID 110994510

IUPACethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC2(c3ccccc3C)CC2)C1.I
InChIInChI=1S/C21H31N3O2.HI/c1-4-26-19(25)17-9-7-13-24(14-17)20(22-3)23-15-21(11-12-21)18-10-6-5-8-16(18)2;/h5-6,8,10,17H,4,7,9,11-15H2,1-3H3,(H,22,23);1H
InChIKeyDVIHVOFBFBPFSJ-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.50
Rot. Bonds5

About ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994510) has the molecular formula C21H32IN3O2 and a molecular weight of 485.41 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994510
Molecular FormulaC21H32IN3O2
Molecular Weight485.41 g/mol
Exact Mass485.15
IUPAC Nameethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC2(c3ccccc3C)CC2)C1.I
InChIInChI=1S/C21H31N3O2.HI/c1-4-26-19(25)17-9-7-13-24(14-17)20(22-3)23-15-21(11-12-21)18-10-6-5-8-16(18)2;/h5-6,8,10,17H,4,7,9,11-15H2,1-3H3,(H,22,23);1H
InChIKeyDVIHVOFBFBPFSJ-UHFFFAOYSA-N
XLogP3.50
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.50
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

ethyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995074
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
3-(methoxymethyl)-N'-methyl-N-[[1-(2-methylphenyl)cyclohexyl]methyl]pyrrolidine-1-carboximidamide
CID 111737711
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747988
ethyl 1-[N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994952
ethyl 1-[N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993166
ethyl 1-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994885
ethyl 1-[N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994481
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994510) is ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCC2(c3ccccc3C)CC2)C1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is DVIHVOFBFBPFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.HI/c1-4-26-19(25)17-9-7-13-24(14-17)20(22-3)23-15-21(11-12-21)18-10-6-5-8-16(18)2;/h5-6,8,10,17H,4,7,9,11-15H2,1-3H3,(H,22,23);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).