ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C18H27BrN4O3 — CID 111330058

IUPACethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2cc(Br)ccc2OC)CC1
InChIInChI=1S/C18H27BrN4O3/c1-4-26-18(24)23-9-7-15(8-10-23)22-17(20-2)21-12-13-11-14(19)5-6-16(13)25-3/h5-6,11,15H,4,7-10,12H2,1-3H3,(H2,20,21,22)
InChIKeyXFZVJYQEZVNPLD-UHFFFAOYSA-N
MW427.34 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111330058) has the molecular formula C18H27BrN4O3 and a molecular weight of 427.34 g/mol. Its IUPAC name is ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111330058
Molecular FormulaC18H27BrN4O3
Molecular Weight427.34 g/mol
Exact Mass426.13
IUPAC Nameethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2cc(Br)ccc2OC)CC1
InChIInChI=1S/C18H27BrN4O3/c1-4-26-18(24)23-9-7-15(8-10-23)22-17(20-2)21-12-13-11-14(19)5-6-16(13)25-3/h5-6,11,15H,4,7-10,12H2,1-3H3,(H2,20,21,22)
InChIKeyXFZVJYQEZVNPLD-UHFFFAOYSA-N
XLogP2.74
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329989
1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934926
ethyl 4-[[N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838334
ethyl 4-[[N'-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329854
ethyl 4-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327911
ethyl 4-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327873
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N-[(2,5-dimethylfuran-3-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111796057
ethyl 4-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329876
ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327149
ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111330058) is ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCc2cc(Br)ccc2OC)CC1.
What is the InChIKey of ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is XFZVJYQEZVNPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O3/c1-4-26-18(24)23-9-7-15(8-10-23)22-17(20-2)21-12-13-11-14(19)5-6-16(13)25-3/h5-6,11,15H,4,7-10,12H2,1-3H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 427.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111330058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).