1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

C20H34IN5O2 — CID 111276460

IUPAC1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C20H33N5O2.HI/c1-16-6-8-18(9-7-16)27-14-11-24-20(22-2)23-10-4-13-25-12-3-5-17(15-25)19(21)26;/h6-9,17H,3-5,10-15H2,1-2H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyDWIKHCHZJIDFLA-UHFFFAOYSA-N
MW503.43 g/mol
LogP1.74
Rot. Bonds9

About 1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111276460) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111276460
Molecular FormulaC20H34IN5O2
Molecular Weight503.43 g/mol
Exact Mass503.18
IUPAC Name1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C20H33N5O2.HI/c1-16-6-8-18(9-7-16)27-14-11-24-20(22-2)23-10-4-13-25-12-3-5-17(15-25)19(21)26;/h6-9,17H,3-5,10-15H2,1-2H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyDWIKHCHZJIDFLA-UHFFFAOYSA-N
XLogP1.74
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 51.74
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-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111183828
1-[3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111680503
1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111923849
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111005066
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111005067
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111277341
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-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111330425

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 111276460) is 1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is C/N=C(/NCCCN1CCCC(C(N)=O)C1)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is DWIKHCHZJIDFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-16-6-8-18(9-7-16)27-14-11-24-20(22-2)23-10-4-13-25-12-3-5-17(15-25)19(21)26;/h6-9,17H,3-5,10-15H2,1-2H3,(H2,21,26)(H2,22,23,24);1H.
What are the key properties of 1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111276460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).