N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide

C22H31N5O — CID 111731865

IUPACN'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C22H31N5O/c1-5-23-22(25-15-17-10-12-24-21(14-17)26(2)3)27-13-11-19(16-27)18-6-8-20(28-4)9-7-18/h6-10,12,14,19H,5,11,13,15-16H2,1-4H3,(H,23,25)
InChIKeyWEPACSRDAHEHFI-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.11
Rot. Bonds6

About N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide

N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide (PubChem CID 111731865) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
PubChem CID111731865
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C22H31N5O/c1-5-23-22(25-15-17-10-12-24-21(14-17)26(2)3)27-13-11-19(16-27)18-6-8-20(28-4)9-7-18/h6-10,12,14,19H,5,11,13,15-16H2,1-4H3,(H,23,25)
InChIKeyWEPACSRDAHEHFI-UHFFFAOYSA-N
XLogP3.11
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.11
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-(4-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731978
(3R)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549862
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111984734
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955351
N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111732303
3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111725251
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727713
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731845
N-ethyl-3-(4-methoxyphenyl)-N'-[(3-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111732162
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111732009
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111731552
ethyl 1-[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156176

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide (CID 111731865) is N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccnc(N(C)C)c1)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The InChIKey is WEPACSRDAHEHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-5-23-22(25-15-17-10-12-24-21(14-17)26(2)3)27-13-11-19(16-27)18-6-8-20(28-4)9-7-18/h6-10,12,14,19H,5,11,13,15-16H2,1-4H3,(H,23,25).
What are the key properties of N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide has a molecular weight of 381.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111731865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).