ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C21H35N5O4 — CID 111862064

IUPACethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CC(=O)NC(C)(C)C)NCCc2ccco2)CC1
InChIInChI=1S/C21H35N5O4/c1-5-29-20(28)26-12-9-16(10-13-26)24-19(22-11-8-17-7-6-14-30-17)23-15-18(27)25-21(2,3)4/h6-7,14,16H,5,8-13,15H2,1-4H3,(H,25,27)(H2,22,23,24)
InChIKeyHQNYBIMOUYWXCO-UHFFFAOYSA-N
MW421.54 g/mol
LogP1.89
Rot. Bonds7

About ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111862064) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111862064
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Nameethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/CC(=O)NC(C)(C)C)NCCc2ccco2)CC1
InChIInChI=1S/C21H35N5O4/c1-5-29-20(28)26-12-9-16(10-13-26)24-19(22-11-8-17-7-6-14-30-17)23-15-18(27)25-21(2,3)4/h6-7,14,16H,5,8-13,15H2,1-4H3,(H,25,27)(H2,22,23,24)
InChIKeyHQNYBIMOUYWXCO-UHFFFAOYSA-N
XLogP1.89
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861076
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
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110056916
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110051036
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110058529
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
ethyl 4-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862391
1-[2-(furan-2-yl)ethyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-(2-methylprop-2-enyl)guanidine
CID 110054348
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 110054598
N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111356441

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111862064) is ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/CC(=O)NC(C)(C)C)NCCc2ccco2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is HQNYBIMOUYWXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O4/c1-5-29-20(28)26-12-9-16(10-13-26)24-19(22-11-8-17-7-6-14-30-17)23-15-18(27)25-21(2,3)4/h6-7,14,16H,5,8-13,15H2,1-4H3,(H,25,27)(H2,22,23,24).
What are the key properties of ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111862064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).