N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide

C22H26N6 — CID 111723113

IUPACN-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H26N6/c1-2-24-22(27-12-9-20(16-27)19-6-4-3-5-7-19)26-15-18-8-10-25-21(14-18)28-13-11-23-17-28/h3-8,10-11,13-14,17,20H,2,9,12,15-16H2,1H3,(H,24,26)
InChIKeyNRIXQQMIGYOBNN-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.22
Rot. Bonds5

About N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide

N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide (PubChem CID 111723113) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
PubChem CID111723113
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC NameN-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H26N6/c1-2-24-22(27-12-9-20(16-27)19-6-4-3-5-7-19)26-15-18-8-10-25-21(14-18)28-13-11-23-17-28/h3-8,10-11,13-14,17,20H,2,9,12,15-16H2,1H3,(H,24,26)
InChIKeyNRIXQQMIGYOBNN-UHFFFAOYSA-N
XLogP3.22
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.22
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'}

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Related Compounds

N-ethyl-3-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723394
N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109428225
N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 119142539
N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-methyl-3-propylpiperidine-1-carboximidamide
CID 109490954
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731978
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
N-ethyl-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724175
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724371
N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723386
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731865
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723813

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide (CID 111723113) is N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The InChIKey is NRIXQQMIGYOBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-2-24-22(27-12-9-20(16-27)19-6-4-3-5-7-19)26-15-18-8-10-25-21(14-18)28-13-11-23-17-28/h3-8,10-11,13-14,17,20H,2,9,12,15-16H2,1H3,(H,24,26).
What are the key properties of N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide has a molecular weight of 374.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111723113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).