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

C21H27IN4O3 — CID 111732162

IUPACN-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C21H26N4O3.HI/c1-3-22-21(23-14-16-5-4-6-19(13-16)25(26)27)24-12-11-18(15-24)17-7-9-20(28-2)10-8-17;/h4-10,13,18H,3,11-12,14-15H2,1-2H3,(H,22,23);1H
InChIKeyQBOSMSMXEPSVJR-UHFFFAOYSA-N
MW510.38 g/mol
LogP4.18
Rot. Bonds6

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

N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111732162) has the molecular formula C21H27IN4O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111732162
Molecular FormulaC21H27IN4O3
Molecular Weight510.38 g/mol
Exact Mass510.11
IUPAC NameN-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCC(c2ccc(OC)cc2)C1.I
InChIInChI=1S/C21H26N4O3.HI/c1-3-22-21(23-14-16-5-4-6-19(13-16)25(26)27)24-12-11-18(15-24)17-7-9-20(28-2)10-8-17;/h4-10,13,18H,3,11-12,14-15H2,1-2H3,(H,22,23);1H
InChIKeyQBOSMSMXEPSVJR-UHFFFAOYSA-N
XLogP4.18
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N'-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111984734
N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956067
N-[3-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111731681
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111731552
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731978
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111732009
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731865
N-benzyl-3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 111732016
N-ethyl-3-(4-methoxyphenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111731122
N-ethyl-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111346482
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
N-ethyl-3-(4-methoxyphenyl)-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731156

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111732162) is N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCC(c2ccc(OC)cc2)C1.I.
What is the InChIKey of N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QBOSMSMXEPSVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.HI/c1-3-22-21(23-14-16-5-4-6-19(13-16)25(26)27)24-12-11-18(15-24)17-7-9-20(28-2)10-8-17;/h4-10,13,18H,3,11-12,14-15H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111732162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).