ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

C18H35N5O2 — CID 111163180

IUPACethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCN2CCC(C)CC2)CC1
InChIInChI=1S/C18H35N5O2/c1-4-25-18(24)23-14-12-22(13-15-23)17(19-3)20-8-5-9-21-10-6-16(2)7-11-21/h16H,4-15H2,1-3H3,(H,19,20)
InChIKeyQLOBVTFEBCROGZ-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.46
Rot. Bonds5

About ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163180) has the molecular formula C18H35N5O2 and a molecular weight of 353.51 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163180
Molecular FormulaC18H35N5O2
Molecular Weight353.51 g/mol
Exact Mass353.28
IUPAC Nameethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCN2CCC(C)CC2)CC1
InChIInChI=1S/C18H35N5O2/c1-4-25-18(24)23-14-12-22(13-15-23)17(19-3)20-8-5-9-21-10-6-16(2)7-11-21/h16H,4-15H2,1-3H3,(H,19,20)
InChIKeyQLOBVTFEBCROGZ-UHFFFAOYSA-N
XLogP1.46
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.46
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

N',4-dimethyl-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111211910
ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994781
ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162596
ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164189
1-[4-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111212022
ethyl 4-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163796
2-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 63679463
ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163368
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164177
ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164025
ethyl 4-[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164176
ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164791

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163180) is ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCCCN2CCC(C)CC2)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is QLOBVTFEBCROGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2/c1-4-25-18(24)23-14-12-22(13-15-23)17(19-3)20-8-5-9-21-10-6-16(2)7-11-21/h16H,4-15H2,1-3H3,(H,19,20).
What are the key properties of ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 353.51 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).