N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide

C17H28N4O — CID 111151236

IUPACN-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
SMILESCCCCN/C(=N\C)NCC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C17H28N4O/c1-4-6-12-19-17(18-3)20-13-16(22)21(5-2)14-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H2,18,19,20)
InChIKeyFVLFJAGGAWQFRD-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.00
Rot. Bonds8

About N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide

N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide (PubChem CID 111151236) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
PubChem CID111151236
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC NameN-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
SMILESCCCCN/C(=N\C)NCC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C17H28N4O/c1-4-6-12-19-17(18-3)20-13-16(22)21(5-2)14-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H2,18,19,20)
InChIKeyFVLFJAGGAWQFRD-UHFFFAOYSA-N
XLogP2.00
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.00
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

N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
CID 111692952
N-benzyl-N-ethyl-2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]acetamide
CID 111400927
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111004820
N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
CID 111397171
N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111391188
N-benzyl-N-ethyl-2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111613485
N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 110943424
4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873291
N-benzyl-N-ethyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111257767
N-benzyl-N-ethyl-2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111588856
N-benzyl-N-ethyl-2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111532754
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111149751

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide (CID 111151236) is N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide is CCCCN/C(=N\C)NCC(=O)N(CC)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide?
The InChIKey is FVLFJAGGAWQFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-4-6-12-19-17(18-3)20-13-16(22)21(5-2)14-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3,(H2,18,19,20).
What are the key properties of N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide?
N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide has a molecular weight of 304.44 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide is sourced from PubChem (CID 111151236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).