ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate

C21H30N4O5 — CID 111538873

IUPACethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCC2CCCO2)CC1
InChIInChI=1S/C21H30N4O5/c1-2-29-20(26)17-9-11-24(12-10-17)21(23-15-19-4-3-13-30-19)22-14-16-5-7-18(8-6-16)25(27)28/h5-8,17,19H,2-4,9-15H2,1H3,(H,22,23)
InChIKeyXLQVZLROHFIVMW-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.49
Rot. Bonds7

About ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111538873) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111538873
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nameethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCC2CCCO2)CC1
InChIInChI=1S/C21H30N4O5/c1-2-29-20(26)17-9-11-24(12-10-17)21(23-15-19-4-3-13-30-19)22-14-16-5-7-18(8-6-16)25(27)28/h5-8,17,19H,2-4,9-15H2,1H3,(H,22,23)
InChIKeyXLQVZLROHFIVMW-UHFFFAOYSA-N
XLogP2.49
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide
CID 110021033
ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110020719
N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111541254
methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110020866
methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255146
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
methyl 1-[N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254410
methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254018
methyl 1-[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541539
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 110020951
ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155541

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate (CID 111538873) is ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCC2CCCO2)CC1.
What is the InChIKey of ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is XLQVZLROHFIVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-2-29-20(26)17-9-11-24(12-10-17)21(23-15-19-4-3-13-30-19)22-14-16-5-7-18(8-6-16)25(27)28/h5-8,17,19H,2-4,9-15H2,1H3,(H,22,23).
What are the key properties of ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111538873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).