ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

C18H27BrN4O4 — CID 111164615

IUPACethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C)NCc2cc(OC)c(OC)cc2Br)CC1
InChIInChI=1S/C18H27BrN4O4/c1-5-27-18(24)23-8-6-22(7-9-23)17(20-2)21-12-13-10-15(25-3)16(26-4)11-14(13)19/h10-11H,5-9,12H2,1-4H3,(H,20,21)
InChIKeyAOXFBYSZECTMGD-UHFFFAOYSA-N
MW443.34 g/mol
LogP2.32
Rot. Bonds5

About ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164615) has the molecular formula C18H27BrN4O4 and a molecular weight of 443.34 g/mol. Its IUPAC name is ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111164615
Molecular FormulaC18H27BrN4O4
Molecular Weight443.34 g/mol
Exact Mass442.12
IUPAC Nameethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N\C)NCc2cc(OC)c(OC)cc2Br)CC1
InChIInChI=1S/C18H27BrN4O4/c1-5-27-18(24)23-8-6-22(7-9-23)17(20-2)21-12-13-10-15(25-3)16(26-4)11-14(13)19/h10-11H,5-9,12H2,1-4H3,(H,20,21)
InChIKeyAOXFBYSZECTMGD-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164128
ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163596
ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164164
ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164556
ethyl 4-[N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164506
ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163298
2-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]acetamide;hydrochloride
CID 119316725
4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
CID 119316746
ethyl 4-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164113
ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111330058
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111225525
N',4-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111209994

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (CID 111164615) is ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N\C)NCc2cc(OC)c(OC)cc2Br)CC1.
What is the InChIKey of ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is AOXFBYSZECTMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O4/c1-5-27-18(24)23-8-6-22(7-9-23)17(20-2)21-12-13-10-15(25-3)16(26-4)11-14(13)19/h10-11H,5-9,12H2,1-4H3,(H,20,21).
What are the key properties of ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 443.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).