ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H38N6O2 — CID 111070462

IUPACethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)CN2CCN(CC)CC2)CC1
InChIInChI=1S/C19H38N6O2/c1-4-23-10-12-24(13-11-23)15-16(3)14-21-18(20)22-17-6-8-25(9-7-17)19(26)27-5-2/h16-17H,4-15H2,1-3H3,(H3,20,21,22)
InChIKeyWHLXAKCXFVEOSR-UHFFFAOYSA-N
MW382.55 g/mol
LogP0.79
Rot. Bonds7

About ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111070462) has the molecular formula C19H38N6O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111070462
Molecular FormulaC19H38N6O2
Molecular Weight382.55 g/mol
Exact Mass382.31
IUPAC Nameethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)CN2CCN(CC)CC2)CC1
InChIInChI=1S/C19H38N6O2/c1-4-23-10-12-24(13-11-23)15-16(3)14-21-18(20)22-17-6-8-25(9-7-17)19(26)27-5-2/h16-17H,4-15H2,1-3H3,(H3,20,21,22)
InChIKeyWHLXAKCXFVEOSR-UHFFFAOYSA-N
XLogP0.79
TPSA86.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 50.79
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'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111070356
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111055369
ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111086048
ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078
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
ethyl 4-[[N'-[3-(butan-2-ylamino)-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111073366
ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108944536
ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071044
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111070462) is ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC(C)CN2CCN(CC)CC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is WHLXAKCXFVEOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O2/c1-4-23-10-12-24(13-11-23)15-16(3)14-21-18(20)22-17-6-8-25(9-7-17)19(26)27-5-2/h16-17H,4-15H2,1-3H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111070462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).