4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide

C18H30IN5O3 — CID 111959032

IUPAC4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNc1ccc([N+](=O)[O-])cc1)N1CCC(OCC)CC1.I
InChIInChI=1S/C18H29N5O3.HI/c1-3-19-18(22-13-9-17(10-14-22)26-4-2)21-12-11-20-15-5-7-16(8-6-15)23(24)25;/h5-8,17,20H,3-4,9-14H2,1-2H3,(H,19,21);1H
InChIKeyVYQNYIMRRRRTTL-UHFFFAOYSA-N
MW491.37 g/mol
LogP3.09
Rot. Bonds8

About 4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide

4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111959032) has the molecular formula C18H30IN5O3 and a molecular weight of 491.37 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111959032
Molecular FormulaC18H30IN5O3
Molecular Weight491.37 g/mol
Exact Mass491.14
IUPAC Name4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNc1ccc([N+](=O)[O-])cc1)N1CCC(OCC)CC1.I
InChIInChI=1S/C18H29N5O3.HI/c1-3-19-18(22-13-9-17(10-14-22)26-4-2)21-12-11-20-15-5-7-16(8-6-15)23(24)25;/h5-8,17,20H,3-4,9-14H2,1-2H3,(H,19,21);1H
InChIKeyVYQNYIMRRRRTTL-UHFFFAOYSA-N
XLogP3.09
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.09
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N'-methyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959186
N-[2-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]benzamide
CID 111958483
N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427425
N',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide
CID 111212161
3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111958784
4-ethoxy-N-ethyl-N'-(3-phenylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111958824
N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958721
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 110987035
4-ethoxy-N-ethyl-N'-(2-methyl-2-phenylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111958732
4-ethoxy-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperidine-1-carboximidamide
CID 111958661
N'-[3-(2,6-dimethylphenoxy)propyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958420
N'-[2-(3-chlorophenyl)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959364

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide (CID 111959032) is 4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCNc1ccc([N+](=O)[O-])cc1)N1CCC(OCC)CC1.I.
What is the InChIKey of 4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is VYQNYIMRRRRTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3.HI/c1-3-19-18(22-13-9-17(10-14-22)26-4-2)21-12-11-20-15-5-7-16(8-6-15)23(24)25;/h5-8,17,20H,3-4,9-14H2,1-2H3,(H,19,21);1H.
What are the key properties of 4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide?
4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-ethyl-N'-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111959032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).