ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate

C19H29N3O3 — CID 110994537

IUPACethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate
SMILESC=C(C)C/N=C(\NCCc1ccco1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C19H29N3O3/c1-4-24-18(23)16-7-5-11-22(14-16)19(21-13-15(2)3)20-10-9-17-8-6-12-25-17/h6,8,12,16H,2,4-5,7,9-11,13-14H2,1,3H3,(H,20,21)
InChIKeyUTPGQVARMITESS-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.62
Rot. Bonds7

About ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994537) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate
PubChem CID110994537
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nameethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate
SMILESC=C(C)C/N=C(\NCCc1ccco1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C19H29N3O3/c1-4-24-18(23)16-7-5-11-22(14-16)19(21-13-15(2)3)20-10-9-17-8-6-12-25-17/h6,8,12,16H,2,4-5,7,9-11,13-14H2,1,3H3,(H,20,21)
InChIKeyUTPGQVARMITESS-UHFFFAOYSA-N
XLogP2.62
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.62
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110053251
2-[[[2-(furan-2-yl)ethylamino]-(3-methylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110053298
N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboximidamide
CID 110058724
ethyl 1-[2-(furan-2-yl)acetyl]piperidine-3-carboxylate
CID 110690641
N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144741
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299
2-[[[2-(furan-2-yl)ethylamino]-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053887
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111168144
2-[[[2-(furan-2-yl)ethylamino]-[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110061672
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539216
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
N-[2-(furan-2-yl)ethyl]-3-(2-methyl-1,3-dioxolan-2-yl)-N'-propylpiperidine-1-carboximidamide
CID 110061686

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate (CID 110994537) is ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate is C=C(C)C/N=C(\NCCc1ccco1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is UTPGQVARMITESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-4-24-18(23)16-7-5-11-22(14-16)19(21-13-15(2)3)20-10-9-17-8-6-12-25-17/h6,8,12,16H,2,4-5,7,9-11,13-14H2,1,3H3,(H,20,21).
What are the key properties of ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).