ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate

C18H34N4O2 — CID 110994447

IUPACethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCN(CC)C1CC1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C18H34N4O2/c1-4-19-18(20-11-13-21(5-2)16-9-10-16)22-12-7-8-15(14-22)17(23)24-6-3/h15-16H,4-14H2,1-3H3,(H,19,20)
InChIKeyPISNJPXQKYTDEB-UHFFFAOYSA-N
MW338.50 g/mol
LogP1.71
Rot. Bonds8

About ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994447) has the molecular formula C18H34N4O2 and a molecular weight of 338.50 g/mol. Its IUPAC name is ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID110994447
Molecular FormulaC18H34N4O2
Molecular Weight338.50 g/mol
Exact Mass338.27
IUPAC Nameethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCN(CC)C1CC1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C18H34N4O2/c1-4-19-18(20-11-13-21(5-2)16-9-10-16)22-12-7-8-15(14-22)17(23)24-6-3/h15-16H,4-14H2,1-3H3,(H,19,20)
InChIKeyPISNJPXQKYTDEB-UHFFFAOYSA-N
XLogP1.71
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
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 1-[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994723
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956268
ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935
ethyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993587
methyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253211
ethyl 1-[N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993708
ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994924
ethyl 1-[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994791
ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993468
(3R)-N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550264
ethyl 1-[N-ethyl-N'-[3-(methanesulfonamido)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993742

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate (CID 110994447) is ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CCN(CC)C1CC1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is PISNJPXQKYTDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2/c1-4-19-18(20-11-13-21(5-2)16-9-10-16)22-12-7-8-15(14-22)17(23)24-6-3/h15-16H,4-14H2,1-3H3,(H,19,20).
What are the key properties of ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 338.50 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).