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

C17H28N4O — CID 111159495

IUPAC2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide
SMILESCCCCN(C)/C(=N\Cc1ccccc1)NCC(=O)N(C)C
InChIInChI=1S/C17H28N4O/c1-5-6-12-21(4)17(19-14-16(22)20(2)3)18-13-15-10-8-7-9-11-15/h7-11H,5-6,12-14H2,1-4H3,(H,18,19)
InChIKeyDBVGNZXUZZJVSH-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.95
Rot. Bonds7

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

2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide (PubChem CID 111159495) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide
PubChem CID111159495
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide
SMILESCCCCN(C)/C(=N\Cc1ccccc1)NCC(=O)N(C)C
InChIInChI=1S/C17H28N4O/c1-5-6-12-21(4)17(19-14-16(22)20(2)3)18-13-15-10-8-7-9-11-15/h7-11H,5-6,12-14H2,1-4H3,(H,18,19)
InChIKeyDBVGNZXUZZJVSH-UHFFFAOYSA-N
XLogP1.95
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363553
N-benzyl-2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 111158585
2-[[N'-benzyl-N-[(4-bromo-1-methylpyrrol-2-yl)methyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047005
2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382961
2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043864
N-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111158586
N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110043843
3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111158189
N-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111158887
2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954253
2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111159958
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269

Frequently Asked Questions

What is the IUPAC name of 2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide (CID 111159495) is 2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide is CCCCN(C)/C(=N\Cc1ccccc1)NCC(=O)N(C)C.
What is the InChIKey of 2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide?
The InChIKey is DBVGNZXUZZJVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-5-6-12-21(4)17(19-14-16(22)20(2)3)18-13-15-10-8-7-9-11-15/h7-11H,5-6,12-14H2,1-4H3,(H,18,19).
What are the key properties of 2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide?
2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide has a molecular weight of 304.44 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111159495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).