N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide

C20H24BrFN4O — CID 111361627

IUPACN-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCCc1ccccc1F
InChIInChI=1S/C20H24BrFN4O/c1-14-7-8-16(21)13-18(14)26-19(27)10-12-25-20(23-2)24-11-9-15-5-3-4-6-17(15)22/h3-8,13H,9-12H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyCOKCWIIJCLCHKE-UHFFFAOYSA-N
MW435.34 g/mol
LogP3.63
Rot. Bonds7

About N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide

N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111361627) has the molecular formula C20H24BrFN4O and a molecular weight of 435.34 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111361627
Molecular FormulaC20H24BrFN4O
Molecular Weight435.34 g/mol
Exact Mass434.11
IUPAC NameN-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCCc1ccccc1F
InChIInChI=1S/C20H24BrFN4O/c1-14-7-8-16(21)13-18(14)26-19(27)10-12-25-20(23-2)24-11-9-15-5-3-4-6-17(15)22/h3-8,13H,9-12H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyCOKCWIIJCLCHKE-UHFFFAOYSA-N
XLogP3.63
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 53.63
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'}

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Related Compounds

3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 110953780
N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
N-(5-bromo-2-methylphenyl)-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981730
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111244718
N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111266746
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111259161
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111193726
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111361100
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111894004
N-(5-bromo-2-methylphenyl)-2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902116
3-fluoro-N-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111362993
N-(5-chloro-2-methylphenyl)-3-[2-(2-fluorophenyl)ethylamino]propanamide
CID 109024857

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111361627) is N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCCc1ccccc1F.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is COKCWIIJCLCHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN4O/c1-14-7-8-16(21)13-18(14)26-19(27)10-12-25-20(23-2)24-11-9-15-5-3-4-6-17(15)22/h3-8,13H,9-12H2,1-2H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 435.34 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111361627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).