ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate

C15H21Cl2N3O2 — CID 111197488

IUPACethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O2/c1-3-22-14(21)5-4-8-19-15(18-2)20-10-11-6-7-12(16)9-13(11)17/h6-7,9H,3-5,8,10H2,1-2H3,(H2,18,19,20)
InChIKeySTCHDAXLORRBHJ-UHFFFAOYSA-N
MW346.26 g/mol
LogP3.00
Rot. Bonds7

About ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate

ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate (PubChem CID 111197488) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate
PubChem CID111197488
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC Nameethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O2/c1-3-22-14(21)5-4-8-19-15(18-2)20-10-11-6-7-12(16)9-13(11)17/h6-7,9H,3-5,8,10H2,1-2H3,(H2,18,19,20)
InChIKeySTCHDAXLORRBHJ-UHFFFAOYSA-N
XLogP3.00
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 53.00
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

methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
ethyl 7-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111175461
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789
methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111720533
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111198153
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111197632
2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111198186
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111197715

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate (CID 111197488) is ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate?
The InChIKey is STCHDAXLORRBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2/c1-3-22-14(21)5-4-8-19-15(18-2)20-10-11-6-7-12(16)9-13(11)17/h6-7,9H,3-5,8,10H2,1-2H3,(H2,18,19,20).
What are the key properties of ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate?
ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate has a molecular weight of 346.26 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate is sourced from PubChem (CID 111197488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).