N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide

C23H30IN5O — CID 111741586

IUPACN-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1cccc2ccccc12)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C23H29N5O.HI/c1-3-24-23(28-13-11-19(17-28)20-15-26-27(2)16-20)25-12-14-29-22-10-6-8-18-7-4-5-9-21(18)22;/h4-10,15-16,19H,3,11-14,17H2,1-2H3,(H,24,25);1H
InChIKeyJRJFQECFYYPDHU-UHFFFAOYSA-N
MW519.43 g/mol
LogP4.03
Rot. Bonds6

About N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111741586) has the molecular formula C23H30IN5O and a molecular weight of 519.43 g/mol. Its IUPAC name is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111741586
Molecular FormulaC23H30IN5O
Molecular Weight519.43 g/mol
Exact Mass519.15
IUPAC NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1cccc2ccccc12)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C23H29N5O.HI/c1-3-24-23(28-13-11-19(17-28)20-15-26-27(2)16-20)25-12-14-29-22-10-6-8-18-7-4-5-9-21(18)22;/h4-10,15-16,19H,3,11-14,17H2,1-2H3,(H,24,25);1H
InChIKeyJRJFQECFYYPDHU-UHFFFAOYSA-N
XLogP4.03
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-ethyl-N'-[2-(2-methylphenoxy)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742755
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide
CID 111741192
N-ethyl-N'-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741654
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741568
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742121
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111743131
N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742044
N-ethyl-N'-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743488
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742108
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742022
N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743243
N'-[3-(dipropylamino)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741153

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111741586) is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOc1cccc2ccccc12)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is JRJFQECFYYPDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.HI/c1-3-24-23(28-13-11-19(17-28)20-15-26-27(2)16-20)25-12-14-29-22-10-6-8-18-7-4-5-9-21(18)22;/h4-10,15-16,19H,3,11-14,17H2,1-2H3,(H,24,25);1H.
What are the key properties of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-naphthalen-1-yloxyethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111741586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).