1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

C20H41IN6O — CID 111370234

IUPAC1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCCCN1CCCCC1C.I
InChIInChI=1S/C20H40N6O.HI/c1-17-8-3-4-14-26(17)15-7-11-24-20(22-2)23-10-6-13-25-12-5-9-18(16-25)19(21)27;/h17-18H,3-16H2,1-2H3,(H2,21,27)(H2,22,23,24);1H
InChIKeyRUUJAEBAAIYURK-UHFFFAOYSA-N
MW508.49 g/mol
LogP1.62
Rot. Bonds9

About 1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111370234) has the molecular formula C20H41IN6O and a molecular weight of 508.49 g/mol. Its IUPAC name is 1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111370234
Molecular FormulaC20H41IN6O
Molecular Weight508.49 g/mol
Exact Mass508.24
IUPAC Name1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCCCN1CCCCC1C.I
InChIInChI=1S/C20H40N6O.HI/c1-17-8-3-4-14-26(17)15-7-11-24-20(22-2)23-10-6-13-25-12-5-9-18(16-25)19(21)27;/h17-18H,3-16H2,1-2H3,(H2,21,27)(H2,22,23,24);1H
InChIKeyRUUJAEBAAIYURK-UHFFFAOYSA-N
XLogP1.62
TPSA85.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 51.62
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'}

Analyze 1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide with MolForge

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Related Compounds

1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111370658
1-[3-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111608950
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-[3-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111091537
2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111371125
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111370100
tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371523
1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 109428450
1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111276460
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111371374
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 111370234) is 1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is C/N=C(/NCCCN1CCCC(C(N)=O)C1)NCCCN1CCCCC1C.I.
What is the InChIKey of 1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is RUUJAEBAAIYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O.HI/c1-17-8-3-4-14-26(17)15-7-11-24-20(22-2)23-10-6-13-25-12-5-9-18(16-25)19(21)27;/h17-18H,3-16H2,1-2H3,(H2,21,27)(H2,22,23,24);1H.
What are the key properties of 1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 508.49 g/mol, XLogP of 1.62, 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-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111370234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).