N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

C20H26IN5O2 — CID 111722692

IUPACN'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H25N5O2.HI/c1-21-20(24-14-11-17(15-24)16-5-3-2-4-6-16)23-13-12-22-18-7-9-19(10-8-18)25(26)27;/h2-10,17,22H,11-15H2,1H3,(H,21,23);1H
InChIKeyZQERMPZJODFDQU-UHFFFAOYSA-N
MW495.37 g/mol
LogP3.69
Rot. Bonds6

About N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111722692) has the molecular formula C20H26IN5O2 and a molecular weight of 495.37 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111722692
Molecular FormulaC20H26IN5O2
Molecular Weight495.37 g/mol
Exact Mass495.11
IUPAC NameN'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H25N5O2.HI/c1-21-20(24-14-11-17(15-24)16-5-3-2-4-6-16)23-13-12-22-18-7-9-19(10-8-18)25(26)27;/h2-10,17,22H,11-15H2,1H3,(H,21,23);1H
InChIKeyZQERMPZJODFDQU-UHFFFAOYSA-N
XLogP3.69
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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',4-dimethyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide
CID 111212161
N'-methyl-N-[2-(4-nitroanilino)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427425
4-ethoxy-N'-methyl-N-[2-(4-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959186
N'-methyl-3-phenyl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111992856
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111723154
N'-methyl-N-(2-phenoxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723460
N'-methyl-3-phenyl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722886
N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723512
N'-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723520
N-(3-ethoxypropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723410

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111722692) is N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZQERMPZJODFDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.HI/c1-21-20(24-14-11-17(15-24)16-5-3-2-4-6-16)23-13-12-22-18-7-9-19(10-8-18)25(26)27;/h2-10,17,22H,11-15H2,1H3,(H,21,23);1H.
What are the key properties of N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 495.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(4-nitroanilino)ethyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111722692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).