ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C20H33IN4O4 — CID 111329603

IUPACethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCOc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C20H32N4O4.HI/c1-4-27-20(25)24-13-10-16(11-14-24)23-19(21-2)22-12-5-15-28-18-8-6-17(26-3)7-9-18;/h6-9,16H,4-5,10-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyGKJJDCCSEQNGCB-UHFFFAOYSA-N
MW520.41 g/mol
LogP2.87
Rot. Bonds8

About ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111329603) has the molecular formula C20H33IN4O4 and a molecular weight of 520.41 g/mol. Its IUPAC name is ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111329603
Molecular FormulaC20H33IN4O4
Molecular Weight520.41 g/mol
Exact Mass520.15
IUPAC Nameethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCOc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C20H32N4O4.HI/c1-4-27-20(25)24-13-10-16(11-14-24)23-19(21-2)22-12-5-15-28-18-8-6-17(26-3)7-9-18;/h6-9,16H,4-5,10-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyGKJJDCCSEQNGCB-UHFFFAOYSA-N
XLogP2.87
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329482
ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328019
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[[N-[2-(4-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327906
ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328859
ethyl 4-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327589
ethyl 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531181
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
1-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110933580
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318730
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111329603) is ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCCOc2ccc(OC)cc2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is GKJJDCCSEQNGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4.HI/c1-4-27-20(25)24-13-10-16(11-14-24)23-19(21-2)22-12-5-15-28-18-8-6-17(26-3)7-9-18;/h6-9,16H,4-5,10-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 520.41 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111329603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).