ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

C18H37N5O2 — CID 111164025

IUPACethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCCCCCN(C)C)CC1
InChIInChI=1S/C18H37N5O2/c1-5-25-18(24)23-15-13-22(14-16-23)17(19-2)20-11-9-7-6-8-10-12-21(3)4/h5-16H2,1-4H3,(H,19,20)
InChIKeyXHJTYKMOOMUSKA-UHFFFAOYSA-N
MW355.53 g/mol
LogP1.85
Rot. Bonds9

About ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164025) has the molecular formula C18H37N5O2 and a molecular weight of 355.53 g/mol. Its IUPAC name is ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111164025
Molecular FormulaC18H37N5O2
Molecular Weight355.53 g/mol
Exact Mass355.29
IUPAC Nameethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCCCCCN(C)C)CC1
InChIInChI=1S/C18H37N5O2/c1-5-25-18(24)23-15-13-22(14-16-23)17(19-2)20-11-9-7-6-8-10-12-21(3)4/h5-16H2,1-4H3,(H,19,20)
InChIKeyXHJTYKMOOMUSKA-UHFFFAOYSA-N
XLogP1.85
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 51.85
H-Bond Donors ≤ 51
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-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164189
ethyl 4-[[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327668
ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164791
ethyl 4-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163796
ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163448
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163180
ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163176
ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164107
ethyl 4-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108529556
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
ethyl 3-[4-(dimethylamino)butylamino]-3-oxopropanoate
CID 110465406

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (CID 111164025) is ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCCCCCCCN(C)C)CC1.
What is the InChIKey of ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is XHJTYKMOOMUSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O2/c1-5-25-18(24)23-15-13-22(14-16-23)17(19-2)20-11-9-7-6-8-10-12-21(3)4/h5-16H2,1-4H3,(H,19,20).
What are the key properties of ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 355.53 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).