2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C20H24BrFN4O — CID 111754049

IUPAC2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1cc(C/N=C(\NCC(=O)N(C)C)NCc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C20H24BrFN4O/c1-14-10-16(6-9-18(14)22)12-24-20(25-13-19(27)26(2)3)23-11-15-4-7-17(21)8-5-15/h4-10H,11-13H2,1-3H3,(H2,23,24,25)
InChIKeyLRIQFSRGALTTSQ-UHFFFAOYSA-N
MW435.34 g/mol
LogP3.22
Rot. Bonds6

About 2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111754049) has the molecular formula C20H24BrFN4O and a molecular weight of 435.34 g/mol. Its IUPAC name is 2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111754049
Molecular FormulaC20H24BrFN4O
Molecular Weight435.34 g/mol
Exact Mass434.11
IUPAC Name2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1cc(C/N=C(\NCC(=O)N(C)C)NCc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C20H24BrFN4O/c1-14-10-16(6-9-18(14)22)12-24-20(25-13-19(27)26(2)3)23-11-15-4-7-17(21)8-5-15/h4-10H,11-13H2,1-3H3,(H2,23,24,25)
InChIKeyLRIQFSRGALTTSQ-UHFFFAOYSA-N
XLogP3.22
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365839
2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753726
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364825
2-[[N-[(4-bromophenyl)methyl]-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754030
2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111754043
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364822
2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111984745
N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 136921301
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111907765
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[N'-[(4-chlorophenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131452

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111754049) is 2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is Cc1cc(C/N=C(\NCC(=O)N(C)C)NCc2ccc(Br)cc2)ccc1F.
What is the InChIKey of 2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is LRIQFSRGALTTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN4O/c1-14-10-16(6-9-18(14)22)12-24-20(25-13-19(27)26(2)3)23-11-15-4-7-17(21)8-5-15/h4-10H,11-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 435.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111754049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).