3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide

C15H22Cl2N4O — CID 111310408

IUPAC3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESC/N=C(\NCCC(=O)N(C)C)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H22Cl2N4O/c1-10(12-6-5-11(16)9-13(12)17)20-15(18-2)19-8-7-14(22)21(3)4/h5-6,9-10H,7-8H2,1-4H3,(H2,18,19,20)
InChIKeyXEZRPANTDMEIGQ-UHFFFAOYSA-N
MW345.27 g/mol
LogP2.70
Rot. Bonds5

About 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide

3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide (PubChem CID 111310408) has the molecular formula C15H22Cl2N4O and a molecular weight of 345.27 g/mol. Its IUPAC name is 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
PubChem CID111310408
Molecular FormulaC15H22Cl2N4O
Molecular Weight345.27 g/mol
Exact Mass344.12
IUPAC Name3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESC/N=C(\NCCC(=O)N(C)C)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H22Cl2N4O/c1-10(12-6-5-11(16)9-13(12)17)20-15(18-2)19-8-7-14(22)21(3)4/h5-6,9-10H,7-8H2,1-4H3,(H2,18,19,20)
InChIKeyXEZRPANTDMEIGQ-UHFFFAOYSA-N
XLogP2.70
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
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-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111310407
methyl 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111310340
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111310357
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515124
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111310355
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111515123
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111310277
4-[[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111310253
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
2-[[[1-(2,4-dichlorophenyl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111310646
N-[1-(2,4-dichlorophenyl)ethyl]-2-ethylbutanamide
CID 75981550
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111310143

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide (CID 111310408) is 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide is C/N=C(\NCCC(=O)N(C)C)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The InChIKey is XEZRPANTDMEIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N4O/c1-10(12-6-5-11(16)9-13(12)17)20-15(18-2)19-8-7-14(22)21(3)4/h5-6,9-10H,7-8H2,1-4H3,(H2,18,19,20).
What are the key properties of 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide has a molecular weight of 345.27 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[1-(2,4-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111310408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).