2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C17H25N5O3 — CID 110035731

IUPAC2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccc(N2CCOC2=O)cc1)NCC(=O)N(C)C
InChIInChI=1S/C17H25N5O3/c1-4-18-16(20-12-15(23)21(2)3)19-11-13-5-7-14(8-6-13)22-9-10-25-17(22)24/h5-8H,4,9-12H2,1-3H3,(H2,18,19,20)
InChIKeyWLLBRTXVPZEHLI-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.79
Rot. Bonds6

About 2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110035731) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110035731
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccc(N2CCOC2=O)cc1)NCC(=O)N(C)C
InChIInChI=1S/C17H25N5O3/c1-4-18-16(20-12-15(23)21(2)3)19-11-13-5-7-14(8-6-13)22-9-10-25-17(22)24/h5-8H,4,9-12H2,1-3H3,(H2,18,19,20)
InChIKeyWLLBRTXVPZEHLI-UHFFFAOYSA-N
XLogP0.79
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110034255
2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364595
2-[[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364187
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545364
2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501674
2-[[N'-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365000
2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365198
2-[[N-ethyl-N'-[(4-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363870
2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365784
2-[[N-cyclohexyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365111

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110035731) is 2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCN/C(=N\Cc1ccc(N2CCOC2=O)cc1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is WLLBRTXVPZEHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-4-18-16(20-12-15(23)21(2)3)19-11-13-5-7-14(8-6-13)22-9-10-25-17(22)24/h5-8H,4,9-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 347.42 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).