methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide

C13H26IN3O2 — CID 110958638

IUPACmethyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)NC1CCCCC1.I
InChIInChI=1S/C13H25N3O2.HI/c1-10(12(17)18-3)9-15-13(14-2)16-11-7-5-4-6-8-11;/h10-11H,4-9H2,1-3H3,(H2,14,15,16);1H
InChIKeyPUOFXMZFUUCICP-UHFFFAOYSA-N
MW383.27 g/mol
LogP1.91
Rot. Bonds4

About methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide

methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide (PubChem CID 110958638) has the molecular formula C13H26IN3O2 and a molecular weight of 383.27 g/mol. Its IUPAC name is methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
PubChem CID110958638
Molecular FormulaC13H26IN3O2
Molecular Weight383.27 g/mol
Exact Mass383.11
IUPAC Namemethyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)NC1CCCCC1.I
InChIInChI=1S/C13H25N3O2.HI/c1-10(12(17)18-3)9-15-13(14-2)16-11-7-5-4-6-8-11;/h10-11H,4-9H2,1-3H3,(H2,14,15,16);1H
InChIKeyPUOFXMZFUUCICP-UHFFFAOYSA-N
XLogP1.91
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-cyclohexyl-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 110958106
1-cyclohexyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 110959056
tert-butyl N-[1-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111826573
methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 109390769
N-cyclohexyl-2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]acetamide
CID 110934905
1-cyclopentyl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 110991884
methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate
CID 110958927
2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methylacetamide;hydroiodide
CID 119116667
3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide
CID 110992517
1-cyclohexyl-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 119115673
1-cyclohexyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111493148
methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111292738

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide (CID 110958638) is methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide is C/N=C(\NCC(C)C(=O)OC)NC1CCCCC1.I.
What is the InChIKey of methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
The InChIKey is PUOFXMZFUUCICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.HI/c1-10(12(17)18-3)9-15-13(14-2)16-11-7-5-4-6-8-11;/h10-11H,4-9H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide has a molecular weight of 383.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 110958638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).