2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C17H28N4O — CID 111365177

IUPAC2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\Cc1cccc(C)c1)NCC(=O)N(C)C
InChIInChI=1S/C17H28N4O/c1-5-6-10-18-17(20-13-16(22)21(3)4)19-12-15-9-7-8-14(2)11-15/h7-9,11H,5-6,10,12-13H2,1-4H3,(H2,18,19,20)
InChIKeyYNWYIAWVUIWVJV-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.92
Rot. Bonds7

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

2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111365177) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111365177
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\Cc1cccc(C)c1)NCC(=O)N(C)C
InChIInChI=1S/C17H28N4O/c1-5-6-10-18-17(20-13-16(22)21(3)4)19-12-15-9-7-8-14(2)11-15/h7-9,11H,5-6,10,12-13H2,1-4H3,(H2,18,19,20)
InChIKeyYNWYIAWVUIWVJV-UHFFFAOYSA-N
XLogP1.92
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.92
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

2-[[N-(3-ethoxypropyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365487
2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111544501
2-[[N-butan-2-yl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545029
2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111768396
2-[[N-butyl-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111200525
2-[[N'-[(3-methoxyphenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770013
2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111176434
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842636
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111365800

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111365177) is 2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCCCN/C(=N\Cc1cccc(C)c1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is YNWYIAWVUIWVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-5-6-10-18-17(20-13-16(22)21(3)4)19-12-15-9-7-8-14(2)11-15/h7-9,11H,5-6,10,12-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 304.44 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111365177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).