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

C21H36N4O3 — CID 111692952

IUPACN-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
SMILESCCCCOCCOCCN/C(=N\C)NCC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C21H36N4O3/c1-4-6-13-27-15-16-28-14-12-23-21(22-3)24-17-20(26)25(5-2)18-19-10-8-7-9-11-19/h7-11H,4-6,12-18H2,1-3H3,(H2,22,23,24)
InChIKeyQDMUMKOEDYSBLL-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.03
Rot. Bonds14

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

N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide (PubChem CID 111692952) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
PubChem CID111692952
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC NameN-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
SMILESCCCCOCCOCCN/C(=N\C)NCC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C21H36N4O3/c1-4-6-13-27-15-16-28-14-12-23-21(22-3)24-17-20(26)25(5-2)18-19-10-8-7-9-11-19/h7-11H,4-6,12-18H2,1-3H3,(H2,22,23,24)
InChIKeyQDMUMKOEDYSBLL-UHFFFAOYSA-N
XLogP2.03
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 111151236
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111004820
N-benzyl-N-ethyl-2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]acetamide
CID 111400927
N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111391188
N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
CID 111397171
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111499345
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111693476
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
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
N-benzyl-N-ethyl-2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111588856
4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873291

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide (CID 111692952) is N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide is CCCCOCCOCCN/C(=N\C)NCC(=O)N(CC)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide?
The InChIKey is QDMUMKOEDYSBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-4-6-13-27-15-16-28-14-12-23-21(22-3)24-17-20(26)25(5-2)18-19-10-8-7-9-11-19/h7-11H,4-6,12-18H2,1-3H3,(H2,22,23,24).
What are the key properties of N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide?
N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide has a molecular weight of 392.54 g/mol, XLogP of 2.03, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide is sourced from PubChem (CID 111692952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).