2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide

C20H34N4O — CID 111173455

IUPAC2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCC(C)CCCC(C)N/C(=N/Cc1ccccc1)NCC(=O)N(C)C
InChIInChI=1S/C20H34N4O/c1-16(2)10-9-11-17(3)23-20(22-15-19(25)24(4)5)21-14-18-12-7-6-8-13-18/h6-8,12-13,16-17H,9-11,14-15H2,1-5H3,(H2,21,22,23)
InChIKeyLRTOVQMGVBPMPN-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.02
Rot. Bonds9

About 2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111173455) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111173455
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCC(C)CCCC(C)N/C(=N/Cc1ccccc1)NCC(=O)N(C)C
InChIInChI=1S/C20H34N4O/c1-16(2)10-9-11-17(3)23-20(22-15-19(25)24(4)5)21-14-18-12-7-6-8-13-18/h6-8,12-13,16-17H,9-11,14-15H2,1-5H3,(H2,21,22,23)
InChIKeyLRTOVQMGVBPMPN-UHFFFAOYSA-N
XLogP3.02
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.02
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'}

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Related Compounds

2-[[N-butan-2-yl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545389
2-[[N'-benzyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364091
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111545959
2-[[N-butan-2-yl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545029
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954253
2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111885716
2-[(N'-benzyl-N-cyclopent-3-en-1-ylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110047174
2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111641258
2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364252
2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111173455) is 2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide is CC(C)CCCC(C)N/C(=N/Cc1ccccc1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is LRTOVQMGVBPMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-16(2)10-9-11-17(3)23-20(22-15-19(25)24(4)5)21-14-18-12-7-6-8-13-18/h6-8,12-13,16-17H,9-11,14-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 346.52 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111173455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).