N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H28IN5O3 — CID 111726810

IUPACN-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C18H27N5O3.HI/c1-2-19-18(20-13-15-5-3-4-6-17(15)23(24)25)22-8-7-16(14-22)21-9-11-26-12-10-21;/h3-6,16H,2,7-14H2,1H3,(H,19,20);1H
InChIKeyDGSOONIVNLPUTA-UHFFFAOYSA-N
MW489.36 g/mol
LogP2.08
Rot. Bonds5

About N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111726810) has the molecular formula C18H28IN5O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111726810
Molecular FormulaC18H28IN5O3
Molecular Weight489.36 g/mol
Exact Mass489.12
IUPAC NameN-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C18H27N5O3.HI/c1-2-19-18(20-13-15-5-3-4-6-17(15)23(24)25)22-8-7-16(14-22)21-9-11-26-12-10-21;/h3-6,16H,2,7-14H2,1H3,(H,19,20);1H
InChIKeyDGSOONIVNLPUTA-UHFFFAOYSA-N
XLogP2.08
TPSA83.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 52.08
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

N-ethyl-3-morpholin-4-yl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726854
N-ethyl-3-morpholin-4-yl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111727609
N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726109
N-ethyl-3-(methoxymethyl)-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736052
N-ethyl-N'-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726141
N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 109480055
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142716
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728068
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726492
N'-[(2-bromo-5-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726807
N-ethyl-3-morpholin-4-yl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111727370

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111726810) is N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DGSOONIVNLPUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3.HI/c1-2-19-18(20-13-15-5-3-4-6-17(15)23(24)25)22-8-7-16(14-22)21-9-11-26-12-10-21;/h3-6,16H,2,7-14H2,1H3,(H,19,20);1H.
What are the key properties of N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 489.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111726810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).