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

C16H24IN5O4 — CID 111064855

IUPACethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc([N+](=O)[O-])cc2)CC1.I
InChIInChI=1S/C16H23N5O4.HI/c1-2-25-16(22)20-9-7-13(8-10-20)19-15(17)18-11-12-3-5-14(6-4-12)21(23)24;/h3-6,13H,2,7-11H2,1H3,(H3,17,18,19);1H
InChIKeyZSOMIGJXCOBVHK-UHFFFAOYSA-N
MW477.30 g/mol
LogP2.24
Rot. Bonds5

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

ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111064855) has the molecular formula C16H24IN5O4 and a molecular weight of 477.30 g/mol. Its IUPAC name is ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111064855
Molecular FormulaC16H24IN5O4
Molecular Weight477.30 g/mol
Exact Mass477.09
IUPAC Nameethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc([N+](=O)[O-])cc2)CC1.I
InChIInChI=1S/C16H23N5O4.HI/c1-2-25-16(22)20-9-7-13(8-10-20)19-15(17)18-11-12-3-5-14(6-4-12)21(23)24;/h3-6,13H,2,7-11H2,1H3,(H3,17,18,19);1H
InChIKeyZSOMIGJXCOBVHK-UHFFFAOYSA-N
XLogP2.24
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111491618
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111047265
ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044
ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111069418
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071805
ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067270
ethyl 4-[[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111051625

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111064855) is ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc([N+](=O)[O-])cc2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ZSOMIGJXCOBVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4.HI/c1-2-25-16(22)20-9-7-13(8-10-20)19-15(17)18-11-12-3-5-14(6-4-12)21(23)24;/h3-6,13H,2,7-11H2,1H3,(H3,17,18,19);1H.
What are the key properties of ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 477.30 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111064855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).