2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C18H29BrN4O — CID 111984745

IUPAC2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(CC)CN/C(=N\Cc1ccc(Br)cc1)NCC(=O)N(C)C
InChIInChI=1S/C18H29BrN4O/c1-5-14(6-2)11-20-18(22-13-17(24)23(3)4)21-12-15-7-9-16(19)10-8-15/h7-10,14H,5-6,11-13H2,1-4H3,(H2,20,21,22)
InChIKeyCFONICSLXMOBOK-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.01
Rot. Bonds8

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

2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111984745) has the molecular formula C18H29BrN4O and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111984745
Molecular FormulaC18H29BrN4O
Molecular Weight397.36 g/mol
Exact Mass396.15
IUPAC Name2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(CC)CN/C(=N\Cc1ccc(Br)cc1)NCC(=O)N(C)C
InChIInChI=1S/C18H29BrN4O/c1-5-14(6-2)11-20-18(22-13-17(24)23(3)4)21-12-15-7-9-16(19)10-8-15/h7-10,14H,5-6,11-13H2,1-4H3,(H2,20,21,22)
InChIKeyCFONICSLXMOBOK-UHFFFAOYSA-N
XLogP3.01
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.01
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-(2-ethylbutyl)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'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954253
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[N-(2-ethylhexyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111127840
2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977607
2-[[N'-[(4-bromophenyl)methyl]-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754046
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(2-methylpropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111777858
2-[[N'-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111753588
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111777514
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-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111984745) is 2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CCC(CC)CN/C(=N\Cc1ccc(Br)cc1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is CFONICSLXMOBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O/c1-5-14(6-2)11-20-18(22-13-17(24)23(3)4)21-12-15-7-9-16(19)10-8-15/h7-10,14H,5-6,11-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 397.36 g/mol, XLogP of 3.01, 8 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-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111984745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).