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

C18H29IN4O4 — CID 111745756

IUPACN-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C18H28N4O4.HI/c1-3-19-18(20-12-15-4-6-17(7-5-15)22(23)24)21-9-8-16(13-21)14-26-11-10-25-2;/h4-7,16H,3,8-14H2,1-2H3,(H,19,20);1H
InChIKeyNKTYGXVHVAWUMD-UHFFFAOYSA-N
MW492.36 g/mol
LogP2.66
Rot. Bonds9

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

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111745756) has the molecular formula C18H29IN4O4 and a molecular weight of 492.36 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111745756
Molecular FormulaC18H29IN4O4
Molecular Weight492.36 g/mol
Exact Mass492.12
IUPAC NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C18H28N4O4.HI/c1-3-19-18(20-12-15-4-6-17(7-5-15)22(23)24)21-9-8-16(13-21)14-26-11-10-25-2;/h4-7,16H,3,8-14H2,1-2H3,(H,19,20);1H
InChIKeyNKTYGXVHVAWUMD-UHFFFAOYSA-N
XLogP2.66
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-4-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111747539
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746646
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748272
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111746111
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111747770
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747859
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748237
N'-[[6-(diethylamino)-3-pyridinyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747904

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111745756) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCC(COCCOC)C1.I.
What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is NKTYGXVHVAWUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4.HI/c1-3-19-18(20-12-15-4-6-17(7-5-15)22(23)24)21-9-8-16(13-21)14-26-11-10-25-2;/h4-7,16H,3,8-14H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 492.36 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111745756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).