ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C17H25BrN4O2 — CID 111808698

IUPACethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(Br)cc2C)CC1
InChIInChI=1S/C17H25BrN4O2/c1-3-24-17(23)22-8-6-15(7-9-22)21-16(19)20-11-13-4-5-14(18)10-12(13)2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H3,19,20,21)
InChIKeyJBJSJJXIJJIZTR-UHFFFAOYSA-N
MW397.32 g/mol
LogP2.78
Rot. Bonds4

About ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111808698) has the molecular formula C17H25BrN4O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111808698
Molecular FormulaC17H25BrN4O2
Molecular Weight397.32 g/mol
Exact Mass396.12
IUPAC Nameethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(Br)cc2C)CC1
InChIInChI=1S/C17H25BrN4O2/c1-3-24-17(23)22-8-6-15(7-9-22)21-16(19)20-11-13-4-5-14(18)10-12(13)2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H3,19,20,21)
InChIKeyJBJSJJXIJJIZTR-UHFFFAOYSA-N
XLogP2.78
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethyl 4-[[N'-[(4-bromo-2-chlorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111084619
ethyl 4-[[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111051625
ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979
ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044997
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111096287
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036680
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111036679
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111808698) is ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(Br)cc2C)CC1.
What is the InChIKey of ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is JBJSJJXIJJIZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O2/c1-3-24-17(23)22-8-6-15(7-9-22)21-16(19)20-11-13-4-5-14(18)10-12(13)2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H3,19,20,21).
What are the key properties of ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 397.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111808698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).