N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide

C15H21BrF3IN4O — CID 109473504

IUPACN-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1C)NCCC(F)(F)F.I
InChIInChI=1S/C15H20BrF3N4O.HI/c1-10-9-11(16)3-4-12(10)23-13(24)5-7-21-14(20-2)22-8-6-15(17,18)19;/h3-4,9H,5-8H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyFBQWNRGMPQOODJ-UHFFFAOYSA-N
MW537.16 g/mol
LogP3.82
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 109473504) has the molecular formula C15H21BrF3IN4O and a molecular weight of 537.16 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID109473504
Molecular FormulaC15H21BrF3IN4O
Molecular Weight537.16 g/mol
Exact Mass535.99
IUPAC NameN-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1C)NCCC(F)(F)F.I
InChIInChI=1S/C15H20BrF3N4O.HI/c1-10-9-11(16)3-4-12(10)23-13(24)5-7-21-14(20-2)22-8-6-15(17,18)19;/h3-4,9H,5-8H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyFBQWNRGMPQOODJ-UHFFFAOYSA-N
XLogP3.82
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.16
LogP ≤ 53.82
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

N-(4-bromo-2-methylphenyl)-3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111385894
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
CID 111629478
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111193726
N-(4-bromo-2-methylphenyl)-3,3,3-trifluoropropanamide
CID 24701652
N-(4-bromo-2-methylphenyl)-3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 109409714
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
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N-(5-bromo-2-methylphenyl)-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
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N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111244718
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 110953780
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 109473504) is N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(Br)cc1C)NCCC(F)(F)F.I.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is FBQWNRGMPQOODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N4O.HI/c1-10-9-11(16)3-4-12(10)23-13(24)5-7-21-14(20-2)22-8-6-15(17,18)19;/h3-4,9H,5-8H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 537.16 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109473504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).