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

C16H26N4O2 — CID 111544501

IUPAC2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\Cc1cccc(C)c1)NCC(=O)N(C)C
InChIInChI=1S/C16H26N4O2/c1-13-6-5-7-14(10-13)11-18-16(17-8-9-22-4)19-12-15(21)20(2)3/h5-7,10H,8-9,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyYMOFQCOZQYNBOV-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.76
Rot. Bonds7

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

2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111544501) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111544501
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\Cc1cccc(C)c1)NCC(=O)N(C)C
InChIInChI=1S/C16H26N4O2/c1-13-6-5-7-14(10-13)11-18-16(17-8-9-22-4)19-12-15(21)20(2)3/h5-7,10H,8-9,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyYMOFQCOZQYNBOV-UHFFFAOYSA-N
XLogP0.76
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365177
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045371
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110046135
2-[[N'-[(3-methoxyphenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770013
2-[[N-butan-2-yl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545029
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045209
2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899698
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045208
2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110939058
2-[[N-(2-methoxyethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941873

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111544501) is 2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COCCN/C(=N\Cc1cccc(C)c1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is YMOFQCOZQYNBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-13-6-5-7-14(10-13)11-18-16(17-8-9-22-4)19-12-15(21)20(2)3/h5-7,10H,8-9,11-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 306.41 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(2-methoxyethyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111544501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).