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

C11H22F3IN4O — CID 109474550

IUPAC3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C11H21F3N4O.HI/c1-8(2)18-9(19)4-6-16-10(15-3)17-7-5-11(12,13)14;/h8H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17);1H
InChIKeyWAYNYDOQGPEOEY-UHFFFAOYSA-N
MW410.22 g/mol
LogP1.64
Rot. Bonds6

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

3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 109474550) has the molecular formula C11H22F3IN4O and a molecular weight of 410.22 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID109474550
Molecular FormulaC11H22F3IN4O
Molecular Weight410.22 g/mol
Exact Mass410.08
IUPAC Name3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C11H21F3N4O.HI/c1-8(2)18-9(19)4-6-16-10(15-3)17-7-5-11(12,13)14;/h8H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17);1H
InChIKeyWAYNYDOQGPEOEY-UHFFFAOYSA-N
XLogP1.64
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 109472025
3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 110942502
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111891029
2-methyl-1-(3-methylbutan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111983658
3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111691859
3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111222698
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110954723
3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111400456
3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111710045
N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109472981
3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111914156
3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide
CID 110992517

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 109474550) is 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is C/N=C(\NCCC(=O)NC(C)C)NCCC(F)(F)F.I.
What is the InChIKey of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is WAYNYDOQGPEOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O.HI/c1-8(2)18-9(19)4-6-16-10(15-3)17-7-5-11(12,13)14;/h8H,4-7H2,1-3H3,(H,18,19)(H2,15,16,17);1H.
What are the key properties of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 410.22 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 109474550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).