3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide

C15H23ClN4O — CID 111174028

IUPAC3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(C)(C)C(N)=O
InChIInChI=1S/C15H23ClN4O/c1-4-18-14(20-10-15(2,3)13(17)21)19-9-11-7-5-6-8-12(11)16/h5-8H,4,9-10H2,1-3H3,(H2,17,21)(H2,18,19,20)
InChIKeyOZFYRLVHGQNYQG-UHFFFAOYSA-N
MW310.83 g/mol
LogP1.91
Rot. Bonds6

About 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide

3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide (PubChem CID 111174028) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide
PubChem CID111174028
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(C)(C)C(N)=O
InChIInChI=1S/C15H23ClN4O/c1-4-18-14(20-10-15(2,3)13(17)21)19-9-11-7-5-6-8-12(11)16/h5-8H,4,9-10H2,1-3H3,(H2,17,21)(H2,18,19,20)
InChIKeyOZFYRLVHGQNYQG-UHFFFAOYSA-N
XLogP1.91
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111636497
3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111265868
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide
CID 110954727
tert-butyl N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111175191
2-[(2-chlorophenyl)methyl]-1-ethylguanidine
CID 62364154
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111175574
3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111893197
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111250513

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide (CID 111174028) is 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide is CCN/C(=N\Cc1ccccc1Cl)NCC(C)(C)C(N)=O.
What is the InChIKey of 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide?
The InChIKey is OZFYRLVHGQNYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-4-18-14(20-10-15(2,3)13(17)21)19-9-11-7-5-6-8-12(11)16/h5-8H,4,9-10H2,1-3H3,(H2,17,21)(H2,18,19,20).
What are the key properties of 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide?
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide has a molecular weight of 310.83 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 111174028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).