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

C19H29IN4O4 — CID 110020866

IUPACmethyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCOC(=O)C1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCC(C)C)CC1.I
InChIInChI=1S/C19H28N4O4.HI/c1-14(2)12-20-19(22-10-8-16(9-11-22)18(24)27-3)21-13-15-4-6-17(7-5-15)23(25)26;/h4-7,14,16H,8-13H2,1-3H3,(H,20,21);1H
InChIKeyABGNDFMBWNAYRP-UHFFFAOYSA-N
MW504.37 g/mol
LogP3.20
Rot. Bonds6

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

methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 110020866) has the molecular formula C19H29IN4O4 and a molecular weight of 504.37 g/mol. Its IUPAC name is methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID110020866
Molecular FormulaC19H29IN4O4
Molecular Weight504.37 g/mol
Exact Mass504.12
IUPAC Namemethyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCOC(=O)C1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCC(C)C)CC1.I
InChIInChI=1S/C19H28N4O4.HI/c1-14(2)12-20-19(22-10-8-16(9-11-22)18(24)27-3)21-13-15-4-6-17(7-5-15)23(25)26;/h4-7,14,16H,8-13H2,1-3H3,(H,20,21);1H
InChIKeyABGNDFMBWNAYRP-UHFFFAOYSA-N
XLogP3.20
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 53.20
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N'-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255146
4-hydroxy-N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 110021025
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
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
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
methyl 1-[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254580
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 110020866) is methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is COC(=O)C1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCC(C)C)CC1.I.
What is the InChIKey of methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is ABGNDFMBWNAYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4.HI/c1-14(2)12-20-19(22-10-8-16(9-11-22)18(24)27-3)21-13-15-4-6-17(7-5-15)23(25)26;/h4-7,14,16H,8-13H2,1-3H3,(H,20,21);1H.
What are the key properties of methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 504.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 110020866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).