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

C20H33IN4O3 — CID 111328019

IUPACethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C20H32N4O3.HI/c1-4-27-20(25)24-14-11-17(12-15-24)23-19(21-2)22-13-5-6-16-7-9-18(26-3)10-8-16;/h7-10,17H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyFEOHJZLCTSCQRY-UHFFFAOYSA-N
MW504.41 g/mol
LogP3.03
Rot. Bonds7

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

ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328019) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328019
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC Nameethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C20H32N4O3.HI/c1-4-27-20(25)24-14-11-17(12-15-24)23-19(21-2)22-13-5-6-16-7-9-18(26-3)10-8-16;/h7-10,17H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyFEOHJZLCTSCQRY-UHFFFAOYSA-N
XLogP3.03
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329603
ethyl 4-[[N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329482
ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328859
ethyl 4-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328677
ethyl 4-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329313
ethyl 4-[[N-[3-(3-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838310
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111975099
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328019) is ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCCc2ccc(OC)cc2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is FEOHJZLCTSCQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-4-27-20(25)24-14-11-17(12-15-24)23-19(21-2)22-13-5-6-16-7-9-18(26-3)10-8-16;/h7-10,17H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).