3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide

C22H31N5 — CID 111725251

IUPAC3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C22H31N5/c1-4-23-22(25-16-19-10-12-24-21(15-19)26(2)3)27-13-11-20(17-27)14-18-8-6-5-7-9-18/h5-10,12,15,20H,4,11,13-14,16-17H2,1-3H3,(H,23,25)
InChIKeyIPHYKMUVQNGGJE-UHFFFAOYSA-N
MW365.53 g/mol
LogP3.18
Rot. Bonds6

About 3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide

3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide (PubChem CID 111725251) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is 3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
PubChem CID111725251
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC Name3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C22H31N5/c1-4-23-22(25-16-19-10-12-24-21(15-19)26(2)3)27-13-11-20(17-27)14-18-8-6-5-7-9-18/h5-10,12,15,20H,4,11,13-14,16-17H2,1-3H3,(H,23,25)
InChIKeyIPHYKMUVQNGGJE-UHFFFAOYSA-N
XLogP3.18
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 53.18
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'}

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Related Compounds

3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111725649
(3R)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549862
4-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959586
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727713
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955351
2-[3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724971
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111153004
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731865
3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111724939
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
3-benzyl-N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725118
3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111724768

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide (CID 111725251) is 3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
The InChIKey is IPHYKMUVQNGGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5/c1-4-23-22(25-16-19-10-12-24-21(15-19)26(2)3)27-13-11-20(17-27)14-18-8-6-5-7-9-18/h5-10,12,15,20H,4,11,13-14,16-17H2,1-3H3,(H,23,25).
What are the key properties of 3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide?
3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide has a molecular weight of 365.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).