2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

C17H26F3IN4O — CID 111324103

IUPAC2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)NC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C17H25F3N4O.HI/c1-11(2)15(25)22-8-9-23-16(21-4)24-12(3)13-6-5-7-14(10-13)17(18,19)20;/h5-7,10-12H,8-9H2,1-4H3,(H,22,25)(H2,21,23,24);1H
InChIKeyROSQUOOXHOCUSD-UHFFFAOYSA-N
MW486.32 g/mol
LogP3.32
Rot. Bonds6

About 2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 111324103) has the molecular formula C17H26F3IN4O and a molecular weight of 486.32 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID111324103
Molecular FormulaC17H26F3IN4O
Molecular Weight486.32 g/mol
Exact Mass486.11
IUPAC Name2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)NC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C17H25F3N4O.HI/c1-11(2)15(25)22-8-9-23-16(21-4)24-12(3)13-6-5-7-14(10-13)17(18,19)20;/h5-7,10-12H,8-9H2,1-4H3,(H,22,25)(H2,21,23,24);1H
InChIKeyROSQUOOXHOCUSD-UHFFFAOYSA-N
XLogP3.32
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
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1-[1-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
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2-methyl-1-(1-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
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CID 111545650
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
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2-(2-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
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2-(propan-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (CID 111324103) is 2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)C)NC(C)c1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is ROSQUOOXHOCUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O.HI/c1-11(2)15(25)22-8-9-23-16(21-4)24-12(3)13-6-5-7-14(10-13)17(18,19)20;/h5-7,10-12H,8-9H2,1-4H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of 2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 486.32 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[N'-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 111324103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).