3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C15H33IN4O2 — CID 111400456

IUPAC3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCC(=O)NC(C)C.I
InChIInChI=1S/C15H32N4O2.HI/c1-12(2)11-21-10-6-8-17-15(16-5)18-9-7-14(20)19-13(3)4;/h12-13H,6-11H2,1-5H3,(H,19,20)(H2,16,17,18);1H
InChIKeyCAXMDLNISOTELG-UHFFFAOYSA-N
MW428.36 g/mol
LogP1.75
Rot. Bonds10

About 3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111400456) has the molecular formula C15H33IN4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is 3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111400456
Molecular FormulaC15H33IN4O2
Molecular Weight428.36 g/mol
Exact Mass428.16
IUPAC Name3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCC(=O)NC(C)C.I
InChIInChI=1S/C15H32N4O2.HI/c1-12(2)11-21-10-6-8-17-15(16-5)18-9-7-14(20)19-13(3)4;/h12-13H,6-11H2,1-5H3,(H,19,20)(H2,16,17,18);1H
InChIKeyCAXMDLNISOTELG-UHFFFAOYSA-N
XLogP1.75
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111222698
N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111401212
3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 110942502
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
N-cyclohexyl-2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111402370
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111691859
3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111401326
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111400456) is 3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is C/N=C(\NCCCOCC(C)C)NCCC(=O)NC(C)C.I.
What is the InChIKey of 3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is CAXMDLNISOTELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2.HI/c1-12(2)11-21-10-6-8-17-15(16-5)18-9-7-14(20)19-13(3)4;/h12-13H,6-11H2,1-5H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of 3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111400456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).