N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C18H21BrFIN4O — CID 111266746

IUPACN-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1)NCc1ccccc1F.I
InChIInChI=1S/C18H20BrFN4O.HI/c1-21-18(23-12-13-4-2-3-5-16(13)20)22-11-10-17(25)24-15-8-6-14(19)7-9-15;/h2-9H,10-12H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyGGDUEYOKNZGZNQ-UHFFFAOYSA-N
MW535.20 g/mol
LogP3.90
Rot. Bonds6

About N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111266746) has the molecular formula C18H21BrFIN4O and a molecular weight of 535.20 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111266746
Molecular FormulaC18H21BrFIN4O
Molecular Weight535.20 g/mol
Exact Mass533.99
IUPAC NameN-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1)NCc1ccccc1F.I
InChIInChI=1S/C18H20BrFN4O.HI/c1-21-18(23-12-13-4-2-3-5-16(13)20)22-11-10-17(25)24-15-8-6-14(19)7-9-15;/h2-9H,10-12H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyGGDUEYOKNZGZNQ-UHFFFAOYSA-N
XLogP3.90
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.20
LogP ≤ 53.90
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-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111266164
N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111344180
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111266891
N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111361627
N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111879231
N-(4-bromophenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869112
N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111251457
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
propan-2-yl 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111264555
N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111266054
N-(3-fluorophenyl)-2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111266863
N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111945095

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111266746) is N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(Br)cc1)NCc1ccccc1F.I.
What is the InChIKey of N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is GGDUEYOKNZGZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN4O.HI/c1-21-18(23-12-13-4-2-3-5-16(13)20)22-11-10-17(25)24-15-8-6-14(19)7-9-15;/h2-9H,10-12H2,1H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 535.20 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111266746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).