3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide

C16H24BrFN4O — CID 111604248

IUPAC3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCCC(=O)N(C)C
InChIInChI=1S/C16H24BrFN4O/c1-19-16(21-10-8-15(23)22(2)3)20-9-4-5-12-6-7-13(17)11-14(12)18/h6-7,11H,4-5,8-10H2,1-3H3,(H2,19,20,21)
InChIKeyQUOXABYAMLNBKP-UHFFFAOYSA-N
MW387.30 g/mol
LogP2.16
Rot. Bonds7

About 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide

3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide (PubChem CID 111604248) has the molecular formula C16H24BrFN4O and a molecular weight of 387.30 g/mol. Its IUPAC name is 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
PubChem CID111604248
Molecular FormulaC16H24BrFN4O
Molecular Weight387.30 g/mol
Exact Mass386.11
IUPAC Name3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCCC(=O)N(C)C
InChIInChI=1S/C16H24BrFN4O/c1-19-16(21-10-8-15(23)22(2)3)20-9-4-5-12-6-7-13(17)11-14(12)18/h6-7,11H,4-5,8-10H2,1-3H3,(H2,19,20,21)
InChIKeyQUOXABYAMLNBKP-UHFFFAOYSA-N
XLogP2.16
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
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'}

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Related Compounds

methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111604278
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111604277
N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111604302
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111604122
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111604417
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111792013
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111604274
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604380
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111604176
1-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111547979
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111604258
3-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]propanamide;hydrochloride
CID 119327413

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide (CID 111604248) is 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide is C/N=C(/NCCCc1ccc(Br)cc1F)NCCC(=O)N(C)C.
What is the InChIKey of 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The InChIKey is QUOXABYAMLNBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN4O/c1-19-16(21-10-8-15(23)22(2)3)20-9-4-5-12-6-7-13(17)11-14(12)18/h6-7,11H,4-5,8-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide has a molecular weight of 387.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111604248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).