2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide

C22H36N4O2 — CID 110049838

IUPAC2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(CC)C1CC(N/C(=N/Cc2ccccc2)NCC(=O)N(C)C)CCO1
InChIInChI=1S/C22H36N4O2/c1-5-18(6-2)20-14-19(12-13-28-20)25-22(24-16-21(27)26(3)4)23-15-17-10-8-7-9-11-17/h7-11,18-20H,5-6,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyVGMJIZQMIQZXID-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.79
Rot. Bonds8

About 2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110049838) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110049838
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCC(CC)C1CC(N/C(=N/Cc2ccccc2)NCC(=O)N(C)C)CCO1
InChIInChI=1S/C22H36N4O2/c1-5-18(6-2)20-14-19(12-13-28-20)25-22(24-16-21(27)26(3)4)23-15-17-10-8-7-9-11-17/h7-11,18-20H,5-6,12-16H2,1-4H3,(H2,23,24,25)
InChIKeyVGMJIZQMIQZXID-UHFFFAOYSA-N
XLogP2.79
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(N'-benzyl-N-cyclopent-3-en-1-ylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110047174
2-[[ethylamino-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049869
2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111357395
2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110061435
2-[[N'-benzyl-N-(1-cyclopropylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038869
2-[[N'-benzyl-N-(1-benzyl-2-methylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043146
2-[[N'-benzyl-N-(1-phenylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040270
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
2-[[N'-benzyl-N-(1-propanoylpyrrolidin-3-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047479
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide
CID 110049854
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111231946
2-[[N'-benzyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039108

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110049838) is 2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide is CCC(CC)C1CC(N/C(=N/Cc2ccccc2)NCC(=O)N(C)C)CCO1.
What is the InChIKey of 2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is VGMJIZQMIQZXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-5-18(6-2)20-14-19(12-13-28-20)25-22(24-16-21(27)26(3)4)23-15-17-10-8-7-9-11-17/h7-11,18-20H,5-6,12-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 388.56 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-(2-pentan-3-yloxan-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110049838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).