2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide

C15H23ClN4O2 — CID 111305259

IUPAC2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESC/N=C(\NCC(=O)NCCOC)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H23ClN4O2/c1-17-15(19-10-14(21)18-7-8-22-3)20(2)11-12-5-4-6-13(16)9-12/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,19)(H,18,21)
InChIKeyYABOMEATLDGYJO-UHFFFAOYSA-N
MW326.83 g/mol
LogP1.11
Rot. Bonds7

About 2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide

2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 111305259) has the molecular formula C15H23ClN4O2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
PubChem CID111305259
Molecular FormulaC15H23ClN4O2
Molecular Weight326.83 g/mol
Exact Mass326.15
IUPAC Name2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
SMILESC/N=C(\NCC(=O)NCCOC)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H23ClN4O2/c1-17-15(19-10-14(21)18-7-8-22-3)20(2)11-12-5-4-6-13(16)9-12/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,19)(H,18,21)
InChIKeyYABOMEATLDGYJO-UHFFFAOYSA-N
XLogP1.11
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 51.11
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

1-[(3-chlorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111305352
1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea
CID 47127829
1-[(3-chlorophenyl)methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine
CID 111305205
1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111294068
tert-butyl N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111306014
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111305788
2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111414634
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111305190
2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111357423
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111305491

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide (CID 111305259) is 2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is C/N=C(\NCC(=O)NCCOC)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is YABOMEATLDGYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O2/c1-17-15(19-10-14(21)18-7-8-22-3)20(2)11-12-5-4-6-13(16)9-12/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,19)(H,18,21).
What are the key properties of 2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide?
2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 326.83 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111305259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).