ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate

C21H35N3O4 — CID 110054966

IUPACethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
SMILESCCOCCC/N=C(\NCCc1ccco1)NC1CCC(C(=O)OCC)CC1
InChIInChI=1S/C21H35N3O4/c1-3-26-15-6-13-22-21(23-14-12-19-7-5-16-28-19)24-18-10-8-17(9-11-18)20(25)27-4-2/h5,7,16-18H,3-4,6,8-15H2,1-2H3,(H2,22,23,24)
InChIKeyQXQFHYYAUVHWMY-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.91
Rot. Bonds11

About ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate

ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate (PubChem CID 110054966) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
PubChem CID110054966
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Nameethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
SMILESCCOCCC/N=C(\NCCc1ccco1)NC1CCC(C(=O)OCC)CC1
InChIInChI=1S/C21H35N3O4/c1-3-26-15-6-13-22-21(23-14-12-19-7-5-16-28-19)24-18-10-8-17(9-11-18)20(25)27-4-2/h5,7,16-18H,3-4,6,8-15H2,1-2H3,(H2,22,23,24)
InChIKeyQXQFHYYAUVHWMY-UHFFFAOYSA-N
XLogP2.91
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 110054963
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060307
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine;hydroiodide
CID 110054479
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111860820
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111861916
2-butyl-1-[2-(furan-2-yl)ethyl]-3-(4-propan-2-yloxycyclohexyl)guanidine
CID 110060706
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide
CID 110061449
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002246
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutyl)guanidine
CID 110978803
N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111378968

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate (CID 110054966) is ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate is CCOCCC/N=C(\NCCc1ccco1)NC1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is QXQFHYYAUVHWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-3-26-15-6-13-22-21(23-14-12-19-7-5-16-28-19)24-18-10-8-17(9-11-18)20(25)27-4-2/h5,7,16-18H,3-4,6,8-15H2,1-2H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate?
ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 110054966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).