ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

C18H36N6O2 — CID 111070356

IUPACethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)CN2CCN(C)CC2)CC1
InChIInChI=1S/C18H36N6O2/c1-4-26-18(25)24-7-5-16(6-8-24)21-17(19)20-13-15(2)14-23-11-9-22(3)10-12-23/h15-16H,4-14H2,1-3H3,(H3,19,20,21)
InChIKeyHQYVBHZRDAEALC-UHFFFAOYSA-N
MW368.53 g/mol
LogP0.40
Rot. Bonds6

About ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111070356) has the molecular formula C18H36N6O2 and a molecular weight of 368.53 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111070356
Molecular FormulaC18H36N6O2
Molecular Weight368.53 g/mol
Exact Mass368.29
IUPAC Nameethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)CN2CCN(C)CC2)CC1
InChIInChI=1S/C18H36N6O2/c1-4-26-18(25)24-7-5-16(6-8-24)21-17(19)20-13-15(2)14-23-11-9-22(3)10-12-23/h15-16H,4-14H2,1-3H3,(H3,19,20,21)
InChIKeyHQYVBHZRDAEALC-UHFFFAOYSA-N
XLogP0.40
TPSA86.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111070462
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071044
ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111055369
ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078
ethyl 4-[[N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085432
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111047265
ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111086048
ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
ethyl 4-[[N'-[2-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111056364

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111070356) is ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC(C)CN2CCN(C)CC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is HQYVBHZRDAEALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O2/c1-4-26-18(25)24-7-5-16(6-8-24)21-17(19)20-13-15(2)14-23-11-9-22(3)10-12-23/h15-16H,4-14H2,1-3H3,(H3,19,20,21).
What are the key properties of ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 368.53 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111070356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).