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

C20H25IN4O4S — CID 111254018

IUPACmethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCOC(=O)C1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCc2cccs2)CC1.I
InChIInChI=1S/C20H24N4O4S.HI/c1-28-19(25)16-8-10-23(11-9-16)20(22-14-18-3-2-12-29-18)21-13-15-4-6-17(7-5-15)24(26)27;/h2-7,12,16H,8-11,13-14H2,1H3,(H,21,22);1H
InChIKeyNUGSMGQWSDEBBA-UHFFFAOYSA-N
MW544.42 g/mol
LogP3.81
Rot. Bonds6

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

methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254018) has the molecular formula C20H25IN4O4S and a molecular weight of 544.42 g/mol. Its IUPAC name is methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254018
Molecular FormulaC20H25IN4O4S
Molecular Weight544.42 g/mol
Exact Mass544.06
IUPAC Namemethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCOC(=O)C1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCc2cccs2)CC1.I
InChIInChI=1S/C20H24N4O4S.HI/c1-28-19(25)16-8-10-23(11-9-16)20(22-14-18-3-2-12-29-18)21-13-15-4-6-17(7-5-15)24(26)27;/h2-7,12,16H,8-11,13-14H2,1H3,(H,21,22);1H
InChIKeyNUGSMGQWSDEBBA-UHFFFAOYSA-N
XLogP3.81
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541539
ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110020719
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-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255146
N'-[(4-nitrophenyl)methyl]-4-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206923
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493600
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111538873
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156400
N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111542321
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111190367

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254018) is methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is COC(=O)C1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCc2cccs2)CC1.I.
What is the InChIKey of methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is NUGSMGQWSDEBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S.HI/c1-28-19(25)16-8-10-23(11-9-16)20(22-14-18-3-2-12-29-18)21-13-15-4-6-17(7-5-15)24(26)27;/h2-7,12,16H,8-11,13-14H2,1H3,(H,21,22);1H.
What are the key properties of methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 544.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[(4-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).