2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide

C17H28N4O2 — CID 111364187

IUPAC2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCC(=O)N(C)C
InChIInChI=1S/C17H28N4O2/c1-5-18-17(20-12-16(22)21(3)4)19-11-14-7-9-15(10-8-14)13-23-6-2/h7-10H,5-6,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyKCZDZVMQVWPWNY-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.37
Rot. Bonds8

About 2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111364187) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111364187
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCC(=O)N(C)C
InChIInChI=1S/C17H28N4O2/c1-5-18-17(20-12-16(22)21(3)4)19-11-14-7-9-15(10-8-14)13-23-6-2/h7-10H,5-6,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyKCZDZVMQVWPWNY-UHFFFAOYSA-N
XLogP1.37
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.37
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'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]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-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
4-[[[[[4-(ethoxymethyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875177
2-[[N-ethyl-N'-[(4-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363870
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365748
2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364595
2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365056
2-[[N-(2-ethoxyethyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842560
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365839
2-[[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365618
2-[[N'-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365000
2-[[N-(3-ethoxypropyl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111232273

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide (CID 111364187) is 2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide is CCN/C(=N\Cc1ccc(COCC)cc1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is KCZDZVMQVWPWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-5-18-17(20-12-16(22)21(3)4)19-11-14-7-9-15(10-8-14)13-23-6-2/h7-10H,5-6,11-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 320.44 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111364187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).