methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C18H25IN4O4 — CID 111255146

IUPACmethyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H24N4O4.HI/c1-3-10-19-18(21-11-8-15(9-12-21)17(23)26-2)20-13-14-4-6-16(7-5-14)22(24)25;/h3-7,15H,1,8-13H2,2H3,(H,19,20);1H
InChIKeyDDLNIALKDFCYEQ-UHFFFAOYSA-N
MW488.33 g/mol
LogP2.73
Rot. Bonds6

About methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111255146) has the molecular formula C18H25IN4O4 and a molecular weight of 488.33 g/mol. Its IUPAC name is methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111255146
Molecular FormulaC18H25IN4O4
Molecular Weight488.33 g/mol
Exact Mass488.09
IUPAC Namemethyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C18H24N4O4.HI/c1-3-10-19-18(21-11-8-15(9-12-21)17(23)26-2)20-13-14-4-6-16(7-5-14)22(24)25;/h3-7,15H,1,8-13H2,2H3,(H,19,20);1H
InChIKeyDDLNIALKDFCYEQ-UHFFFAOYSA-N
XLogP2.73
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254410
methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110020866
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
2-[4-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366590
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606
N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221570
ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111538873
ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110020719
4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 110021025

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111255146) is methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is DDLNIALKDFCYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4.HI/c1-3-10-19-18(21-11-8-15(9-12-21)17(23)26-2)20-13-14-4-6-16(7-5-14)22(24)25;/h3-7,15H,1,8-13H2,2H3,(H,19,20);1H.
What are the key properties of methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 488.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111255146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).