1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

C17H31IN6O2 — CID 109428450

IUPAC1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C17H30N6O2.HI/c1-12-13(2)25-15(22-12)10-21-17(19-3)20-7-5-9-23-8-4-6-14(11-23)16(18)24;/h14H,4-11H2,1-3H3,(H2,18,24)(H2,19,20,21);1H
InChIKeyKECQDFGUHFVFLY-UHFFFAOYSA-N
MW478.38 g/mol
LogP1.16
Rot. Bonds7

About 1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 109428450) has the molecular formula C17H31IN6O2 and a molecular weight of 478.38 g/mol. Its IUPAC name is 1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID109428450
Molecular FormulaC17H31IN6O2
Molecular Weight478.38 g/mol
Exact Mass478.16
IUPAC Name1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C17H30N6O2.HI/c1-12-13(2)25-15(22-12)10-21-17(19-3)20-7-5-9-23-8-4-6-14(11-23)16(18)24;/h14H,4-11H2,1-3H3,(H2,18,24)(H2,19,20,21);1H
InChIKeyKECQDFGUHFVFLY-UHFFFAOYSA-N
XLogP1.16
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 51.16
H-Bond Donors ≤ 53
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

1-[3-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111091537
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
1-[3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111183828
1-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111553391
1-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111370234
1-[3-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111608950
1-[3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111276460
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109430832
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109432182
1-[3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111865539
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430843
1-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111856157

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 109428450) is 1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is C/N=C(/NCCCN1CCCC(C(N)=O)C1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is KECQDFGUHFVFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2.HI/c1-12-13(2)25-15(22-12)10-21-17(19-3)20-7-5-9-23-8-4-6-14(11-23)16(18)24;/h14H,4-11H2,1-3H3,(H2,18,24)(H2,19,20,21);1H.
What are the key properties of 1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 109428450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).