1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

C20H33ClIN5O2 — CID 111680503

IUPAC1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C20H32ClN5O2.HI/c1-15(28-18-8-6-17(21)7-9-18)13-25-20(23-2)24-10-4-12-26-11-3-5-16(14-26)19(22)27;/h6-9,15-16H,3-5,10-14H2,1-2H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyZONQDILWQUNMDL-UHFFFAOYSA-N
MW537.87 g/mol
LogP2.48
Rot. Bonds9

About 1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111680503) has the molecular formula C20H33ClIN5O2 and a molecular weight of 537.87 g/mol. Its IUPAC name is 1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111680503
Molecular FormulaC20H33ClIN5O2
Molecular Weight537.87 g/mol
Exact Mass537.14
IUPAC Name1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C20H32ClN5O2.HI/c1-15(28-18-8-6-17(21)7-9-18)13-25-20(23-2)24-10-4-12-26-11-3-5-16(14-26)19(22)27;/h6-9,15-16H,3-5,10-14H2,1-2H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyZONQDILWQUNMDL-UHFFFAOYSA-N
XLogP2.48
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.87
LogP ≤ 52.48
H-Bond Donors ≤ 53
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

1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111680502
1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111276460
1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111183828
1-[3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111703990
1-[3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111865539
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
1-[3-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111091537
1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111370234
1-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111856157
1-[3-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111608950
1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111394996
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111680705

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 111680503) is 1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is C/N=C(/NCCCN1CCCC(C(N)=O)C1)NCC(C)Oc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is ZONQDILWQUNMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O2.HI/c1-15(28-18-8-6-17(21)7-9-18)13-25-20(23-2)24-10-4-12-26-11-3-5-16(14-26)19(22)27;/h6-9,15-16H,3-5,10-14H2,1-2H3,(H2,22,27)(H2,23,24,25);1H.
What are the key properties of 1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 537.87 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111680503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).