ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C19H28Cl2N4O3 — CID 111328158

IUPACethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCOc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H28Cl2N4O3/c1-3-27-19(26)25-10-7-15(8-11-25)24-18(22-2)23-9-4-12-28-17-6-5-14(20)13-16(17)21/h5-6,13,15H,3-4,7-12H2,1-2H3,(H2,22,23,24)
InChIKeyQETIFEFFDAYDSR-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.55
Rot. Bonds7

About ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328158) has the molecular formula C19H28Cl2N4O3 and a molecular weight of 431.36 g/mol. Its IUPAC name is ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328158
Molecular FormulaC19H28Cl2N4O3
Molecular Weight431.36 g/mol
Exact Mass430.15
IUPAC Nameethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCOc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H28Cl2N4O3/c1-3-27-19(26)25-10-7-15(8-11-25)24-18(22-2)23-9-4-12-28-17-6-5-14(20)13-16(17)21/h5-6,13,15H,3-4,7-12H2,1-2H3,(H2,22,23,24)
InChIKeyQETIFEFFDAYDSR-UHFFFAOYSA-N
XLogP3.55
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 4-[[N-[2-(4-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327906
ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085044
ethyl 4-[[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329603
ethyl 4-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327589
ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328991
ethyl 4-[[N'-methyl-N-(2-naphthalen-1-yloxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329200
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
ethyl 4-[[N'-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111785169
ethyl 4-[[N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838334
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111328158) is ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCCOc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is QETIFEFFDAYDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N4O3/c1-3-27-19(26)25-10-7-15(8-11-25)24-18(22-2)23-9-4-12-28-17-6-5-14(20)13-16(17)21/h5-6,13,15H,3-4,7-12H2,1-2H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 431.36 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).