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

C22H26N6 — CID 119142539

IUPACN-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1-n1ccnc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H26N6/c1-2-24-22(27-13-10-20(16-27)18-7-4-3-5-8-18)26-15-19-9-6-11-25-21(19)28-14-12-23-17-28/h3-9,11-12,14,17,20H,2,10,13,15-16H2,1H3,(H,24,26)
InChIKeyJALOHPKQCOOQQM-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.22
Rot. Bonds5

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

N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide (PubChem CID 119142539) 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-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
PubChem CID119142539
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC NameN-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1-n1ccnc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H26N6/c1-2-24-22(27-13-10-20(16-27)18-7-4-3-5-8-18)26-15-19-9-6-11-25-21(19)28-14-12-23-17-28/h3-9,11-12,14,17,20H,2,10,13,15-16H2,1H3,(H,24,26)
InChIKeyJALOHPKQCOOQQM-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-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723113
N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142716
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142830
(3R)-N-ethyl-3-hydroxy-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111551106
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724371
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-ethyl-3-phenyl-N'-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722820
N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723344
N-ethyl-3-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723394
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144107
N-ethyl-3-phenyl-N'-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723388

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide (CID 119142539) is N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cccnc1-n1ccnc1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The InChIKey is JALOHPKQCOOQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-2-24-22(27-13-10-20(16-27)18-7-4-3-5-8-18)26-15-19-9-6-11-25-21(19)28-14-12-23-17-28/h3-9,11-12,14,17,20H,2,10,13,15-16H2,1H3,(H,24,26).
What are the key properties of N-ethyl-N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
N-ethyl-N'-[(2-imidazol-1-yl-3-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-3-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 119142539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).