ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

C16H33N5O2 — CID 111055369

IUPACethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)N(CC)CC)CC1
InChIInChI=1S/C16H33N5O2/c1-5-20(6-2)13(4)12-18-15(17)19-14-8-10-21(11-9-14)16(22)23-7-3/h13-14H,5-12H2,1-4H3,(H3,17,18,19)
InChIKeyHJMYGHBADHUBRY-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.24
Rot. Bonds7

About ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111055369) has the molecular formula C16H33N5O2 and a molecular weight of 327.47 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111055369
Molecular FormulaC16H33N5O2
Molecular Weight327.47 g/mol
Exact Mass327.26
IUPAC Nameethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)N(CC)CC)CC1
InChIInChI=1S/C16H33N5O2/c1-5-20(6-2)13(4)12-18-15(17)19-14-8-10-21(11-9-14)16(22)23-7-3/h13-14H,5-12H2,1-4H3,(H3,17,18,19)
InChIKeyHJMYGHBADHUBRY-UHFFFAOYSA-N
XLogP1.24
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111070462
ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111086048
ethyl 4-[[N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111070356
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-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820702
ethyl 4-[[N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085432
ethyl 4-[[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111029513
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078
ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111062597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111055369) is ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC(C)N(CC)CC)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is HJMYGHBADHUBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O2/c1-5-20(6-2)13(4)12-18-15(17)19-14-8-10-21(11-9-14)16(22)23-7-3/h13-14H,5-12H2,1-4H3,(H3,17,18,19).
What are the key properties of ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111055369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).