N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C23H30IN5O2 — CID 110056147

IUPACN-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCCc2ccco2)N2CCC(c3cnn(C)c3)C2)cc1.I
InChIInChI=1S/C23H29N5O2.HI/c1-27-16-20(15-26-27)19-10-12-28(17-19)23(24-11-9-22-4-3-13-30-22)25-14-18-5-7-21(29-2)8-6-18;/h3-8,13,15-16,19H,9-12,14,17H2,1-2H3,(H,24,25);1H
InChIKeyGDEGQVPQVATAFJ-UHFFFAOYSA-N
MW535.43 g/mol
LogP3.82
Rot. Bonds7

About N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110056147) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110056147
Molecular FormulaC23H30IN5O2
Molecular Weight535.43 g/mol
Exact Mass535.14
IUPAC NameN-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCCc2ccco2)N2CCC(c3cnn(C)c3)C2)cc1.I
InChIInChI=1S/C23H29N5O2.HI/c1-27-16-20(15-26-27)19-10-12-28(17-19)23(24-11-9-22-4-3-13-30-22)25-14-18-5-7-21(29-2)8-6-18;/h3-8,13,15-16,19H,9-12,14,17H2,1-2H3,(H,24,25);1H
InChIKeyGDEGQVPQVATAFJ-UHFFFAOYSA-N
XLogP3.82
TPSA67.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 53.82
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'}

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Related Compounds

N-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N'-propylpyrrolidine-1-carboximidamide
CID 110056132
N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111493012
N-[2-(furan-2-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110056524
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041751
N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111741187
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741319
N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 110055435
N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-2-(1-methylpyrazol-4-yl)morpholine-4-carboximidamide;hydroiodide
CID 110058005
N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056139
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110056141
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111740686
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 110056147) is N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is COc1ccc(C/N=C(\NCCc2ccco2)N2CCC(c3cnn(C)c3)C2)cc1.I.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GDEGQVPQVATAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-27-16-20(15-26-27)19-10-12-28(17-19)23(24-11-9-22-4-3-13-30-22)25-14-18-5-7-21(29-2)8-6-18;/h3-8,13,15-16,19H,9-12,14,17H2,1-2H3,(H,24,25);1H.
What are the key properties of N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110056147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).