ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C19H31IN6O4 — CID 111329021

IUPACethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNc1ccccc1[N+](=O)[O-])NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H30N6O4.HI/c1-3-20-18(23-15-9-13-24(14-10-15)19(26)29-4-2)22-12-11-21-16-7-5-6-8-17(16)25(27)28;/h5-8,15,21H,3-4,9-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyPRLPUTQXIYTTGC-UHFFFAOYSA-N
MW534.40 g/mol
LogP2.80
Rot. Bonds8

About ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111329021) has the molecular formula C19H31IN6O4 and a molecular weight of 534.40 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111329021
Molecular FormulaC19H31IN6O4
Molecular Weight534.40 g/mol
Exact Mass534.15
IUPAC Nameethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCNc1ccccc1[N+](=O)[O-])NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H30N6O4.HI/c1-3-20-18(23-15-9-13-24(14-10-15)19(26)29-4-2)22-12-11-21-16-7-5-6-8-17(16)25(27)28;/h5-8,15,21H,3-4,9-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyPRLPUTQXIYTTGC-UHFFFAOYSA-N
XLogP2.80
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.40
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111034303
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111141038
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N'-[2-(tert-butylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111765907
ethyl 4-[[N-ethyl-N'-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329029
ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111964894
ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328215
ethyl 4-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329212
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111785153
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058
ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328265

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111329021) is ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCNc1ccccc1[N+](=O)[O-])NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is PRLPUTQXIYTTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O4.HI/c1-3-20-18(23-15-9-13-24(14-10-15)19(26)29-4-2)22-12-11-21-16-7-5-6-8-17(16)25(27)28;/h5-8,15,21H,3-4,9-14H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 534.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111329021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).