ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C20H31F2IN4O4 — CID 111330159

IUPACethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2ccc(OC)c(OC(F)F)c2)CC1.I
InChIInChI=1S/C20H30F2N4O4.HI/c1-4-29-20(27)26-11-8-15(9-12-26)25-19(23-2)24-10-7-14-5-6-16(28-3)17(13-14)30-18(21)22;/h5-6,13,15,18H,4,7-12H2,1-3H3,(H2,23,24,25);1H
InChIKeyFWQWHFAADBCGNS-UHFFFAOYSA-N
MW556.39 g/mol
LogP3.24
Rot. Bonds8

About ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111330159) has the molecular formula C20H31F2IN4O4 and a molecular weight of 556.39 g/mol. Its IUPAC name is ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111330159
Molecular FormulaC20H31F2IN4O4
Molecular Weight556.39 g/mol
Exact Mass556.14
IUPAC Nameethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2ccc(OC)c(OC(F)F)c2)CC1.I
InChIInChI=1S/C20H30F2N4O4.HI/c1-4-29-20(27)26-11-8-15(9-12-26)25-19(23-2)24-10-7-14-5-6-16(28-3)17(13-14)30-18(21)22;/h5-6,13,15,18H,4,7-12H2,1-3H3,(H2,23,24,25);1H
InChIKeyFWQWHFAADBCGNS-UHFFFAOYSA-N
XLogP3.24
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328677
ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328991
ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328019
ethyl 4-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327911
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528677
1-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 110933653
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318540
ethyl 4-[[N-[3-(3-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838310
ethyl 4-[[N-[(4-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327855
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111225043
ethyl 4-[[N'-methyl-N-[2-(2,4,6-trimethylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327687
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125593

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111330159) is ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCc2ccc(OC)c(OC(F)F)c2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is FWQWHFAADBCGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O4.HI/c1-4-29-20(27)26-11-8-15(9-12-26)25-19(23-2)24-10-7-14-5-6-16(28-3)17(13-14)30-18(21)22;/h5-6,13,15,18H,4,7-12H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 556.39 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111330159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).