ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H29ClIN3O3 — CID 111499258

IUPACethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(C)Oc2ccccc2Cl)CC1.I
InChIInChI=1S/C19H28ClN3O3.HI/c1-4-25-18(24)15-9-11-23(12-10-15)19(21-3)22-13-14(2)26-17-8-6-5-7-16(17)20;/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22);1H
InChIKeyOIWKECLDRFXVIJ-UHFFFAOYSA-N
MW509.82 g/mol
LogP3.58
Rot. Bonds6

About ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111499258) has the molecular formula C19H29ClIN3O3 and a molecular weight of 509.82 g/mol. Its IUPAC name is ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111499258
Molecular FormulaC19H29ClIN3O3
Molecular Weight509.82 g/mol
Exact Mass509.09
IUPAC Nameethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(C)Oc2ccccc2Cl)CC1.I
InChIInChI=1S/C19H28ClN3O3.HI/c1-4-25-18(24)15-9-11-23(12-10-15)19(21-3)22-13-14(2)26-17-8-6-5-7-16(17)20;/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22);1H
InChIKeyOIWKECLDRFXVIJ-UHFFFAOYSA-N
XLogP3.58
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.82
LogP ≤ 53.58
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-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111497324
ethyl 1-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111497325
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
ethyl 1-[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156880
ethyl 1-[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157737
ethyl 1-[N-[2-(3,4-difluorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500120
ethyl 1-[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154829
ethyl 1-[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156073
ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111156197
N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 111503339
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156387

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111499258) is ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCC(C)Oc2ccccc2Cl)CC1.I.
What is the InChIKey of ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is OIWKECLDRFXVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3.HI/c1-4-25-18(24)15-9-11-23(12-10-15)19(21-3)22-13-14(2)26-17-8-6-5-7-16(17)20;/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 509.82 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(2-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111499258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).