N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide

C16H25IN4O2 — CID 111444456

IUPACN'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)N1CCCC1.I
InChIInChI=1S/C16H24N4O2.HI/c1-17-16(19-12-4-5-13-19)18-11-3-2-6-14-7-9-15(10-8-14)20(21)22;/h7-10H,2-6,11-13H2,1H3,(H,17,18);1H
InChIKeyZRSJCFNUKRXJBV-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.21
Rot. Bonds6

About N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111444456) has the molecular formula C16H25IN4O2 and a molecular weight of 432.31 g/mol. Its IUPAC name is N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111444456
Molecular FormulaC16H25IN4O2
Molecular Weight432.31 g/mol
Exact Mass432.10
IUPAC NameN'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)N1CCCC1.I
InChIInChI=1S/C16H24N4O2.HI/c1-17-16(19-12-4-5-13-19)18-11-3-2-6-14-7-9-15(10-8-14)20(21)22;/h7-10H,2-6,11-13H2,1H3,(H,17,18);1H
InChIKeyZRSJCFNUKRXJBV-UHFFFAOYSA-N
XLogP3.21
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N'-methyl-N-(5-phenylpentyl)pyrrolidine-1-carboximidamide
CID 110935446
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
CID 111763509
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine
CID 111759371
N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide
CID 111424494
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471467
1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122003141
N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
CID 110956062
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111763894
1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111806011

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111444456) is N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)N1CCCC1.I.
What is the InChIKey of N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZRSJCFNUKRXJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.HI/c1-17-16(19-12-4-5-13-19)18-11-3-2-6-14-7-9-15(10-8-14)20(21)22;/h7-10H,2-6,11-13H2,1H3,(H,17,18);1H.
What are the key properties of N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 432.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111444456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).