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

C19H28F2IN3O4 — CID 110993108

IUPACethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCc2ccc(OC)c(OC(F)F)c2)C1.I
InChIInChI=1S/C19H27F2N3O4.HI/c1-4-27-17(25)14-6-5-9-24(12-14)19(22-2)23-11-13-7-8-15(26-3)16(10-13)28-18(20)21;/h7-8,10,14,18H,4-6,9,11-12H2,1-3H3,(H,22,23);1H
InChIKeyPNBHAJUUISNLKS-UHFFFAOYSA-N
MW527.35 g/mol
LogP3.27
Rot. Bonds7

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

ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993108) has the molecular formula C19H28F2IN3O4 and a molecular weight of 527.35 g/mol. Its IUPAC name is ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993108
Molecular FormulaC19H28F2IN3O4
Molecular Weight527.35 g/mol
Exact Mass527.11
IUPAC Nameethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCc2ccc(OC)c(OC(F)F)c2)C1.I
InChIInChI=1S/C19H27F2N3O4.HI/c1-4-27-17(25)14-6-5-9-24(12-14)19(22-2)23-11-13-7-8-15(26-3)16(10-13)28-18(20)21;/h7-8,10,14,18H,4-6,9,11-12H2,1-3H3,(H,22,23);1H
InChIKeyPNBHAJUUISNLKS-UHFFFAOYSA-N
XLogP3.27
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 1-[N-[(4-methoxy-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994248
ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993861
ethyl 1-[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994834
ethyl 1-[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157654
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995112
ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238
ethyl 1-[N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156455
ethyl 1-[N-[(3-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993425
ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994047
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993678
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993679
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301126

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993108) is ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N\C)NCc2ccc(OC)c(OC(F)F)c2)C1.I.
What is the InChIKey of ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is PNBHAJUUISNLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O4.HI/c1-4-27-17(25)14-6-5-9-24(12-14)19(22-2)23-11-13-7-8-15(26-3)16(10-13)28-18(20)21;/h7-8,10,14,18H,4-6,9,11-12H2,1-3H3,(H,22,23);1H.
What are the key properties of ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 527.35 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).