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

C14H21IN4O2 — CID 110956067

IUPACN-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCCC1.I
InChIInChI=1S/C14H20N4O2.HI/c1-2-15-14(17-8-3-4-9-17)16-11-12-6-5-7-13(10-12)18(19)20;/h5-7,10H,2-4,8-9,11H2,1H3,(H,15,16);1H
InChIKeyRLUFDZOIQAKKKC-UHFFFAOYSA-N
MW404.25 g/mol
LogP2.77
Rot. Bonds4

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

N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110956067) has the molecular formula C14H21IN4O2 and a molecular weight of 404.25 g/mol. Its IUPAC name is N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110956067
Molecular FormulaC14H21IN4O2
Molecular Weight404.25 g/mol
Exact Mass404.07
IUPAC NameN-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCCC1.I
InChIInChI=1S/C14H20N4O2.HI/c1-2-15-14(17-8-3-4-9-17)16-11-12-6-5-7-13(10-12)18(19)20;/h5-7,10H,2-4,8-9,11H2,1H3,(H,15,16);1H
InChIKeyRLUFDZOIQAKKKC-UHFFFAOYSA-N
XLogP2.77
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-(morpholine-4-carbonyl)-N'-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111346482
N-ethyl-N'-[(3-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956789
N-ethyl-N'-[(3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956795
N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732162
N-ethyl-2,2,3,3-tetramethyl-N'-[(3-nitrophenyl)methyl]azetidine-1-carboximidamide
CID 109452391
N-ethyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111378582
3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 110955462
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111008102
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110963978
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304712
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 110956067) is N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RLUFDZOIQAKKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2.HI/c1-2-15-14(17-8-3-4-9-17)16-11-12-6-5-7-13(10-12)18(19)20;/h5-7,10H,2-4,8-9,11H2,1H3,(H,15,16);1H.
What are the key properties of N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 404.25 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110956067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).