2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C17H25BrN4O — CID 111786029

IUPAC2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\Cc1ccc(Br)cc1C)NCC(=O)N(C)C
InChIInChI=1S/C17H25BrN4O/c1-12(2)9-19-17(21-11-16(23)22(4)5)20-10-14-6-7-15(18)8-13(14)3/h6-8H,1,9-11H2,2-5H3,(H2,19,20,21)
InChIKeyPMLDUHKBEOBPQZ-UHFFFAOYSA-N
MW381.32 g/mol
LogP2.46
Rot. Bonds6

About 2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111786029) has the molecular formula C17H25BrN4O and a molecular weight of 381.32 g/mol. Its IUPAC name is 2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111786029
Molecular FormulaC17H25BrN4O
Molecular Weight381.32 g/mol
Exact Mass380.12
IUPAC Name2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\Cc1ccc(Br)cc1C)NCC(=O)N(C)C
InChIInChI=1S/C17H25BrN4O/c1-12(2)9-19-17(21-11-16(23)22(4)5)20-10-14-6-7-15(18)8-13(14)3/h6-8H,1,9-11H2,2-5H3,(H2,19,20,21)
InChIKeyPMLDUHKBEOBPQZ-UHFFFAOYSA-N
XLogP2.46
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 52.46
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111359571
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046474
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110045189
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364802
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111557000
2-[[N'-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034971
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363748
2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111754049
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654618
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777465
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364944
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 119132968

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111786029) is 2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide is C=C(C)CN/C(=N\Cc1ccc(Br)cc1C)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is PMLDUHKBEOBPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O/c1-12(2)9-19-17(21-11-16(23)22(4)5)20-10-14-6-7-15(18)8-13(14)3/h6-8H,1,9-11H2,2-5H3,(H2,19,20,21).
What are the key properties of 2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 381.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-bromo-2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111786029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).