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

C22H30N4O2 — CID 111527279

IUPACN-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C22H30N4O2/c1-3-23-22(25-14-19-9-11-24-21(13-19)27-2)26-12-10-20(15-26)17-28-16-18-7-5-4-6-8-18/h4-9,11,13,20H,3,10,12,14-17H2,1-2H3,(H,23,25)
InChIKeyVEQSKOUMBMVDSW-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.09
Rot. Bonds8

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

N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111527279) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111527279
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C22H30N4O2/c1-3-23-22(25-14-19-9-11-24-21(13-19)27-2)26-12-10-20(15-26)17-28-16-18-7-5-4-6-8-18/h4-9,11,13,20H,3,10,12,14-17H2,1-2H3,(H,23,25)
InChIKeyVEQSKOUMBMVDSW-UHFFFAOYSA-N
XLogP3.09
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.09
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

3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111725649
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111747901
N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527064
(3R)-N-ethyl-3-hydroxy-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550452
N-ethyl-3-(phenylmethoxymethyl)-N'-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527344
N'-methyl-3-(phenylmethoxymethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111526272
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
3-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-propylbenzamide
CID 111526010
N-ethyl-3-(phenylmethoxymethyl)-N'-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111525796
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526031
4-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111527523

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111527279) is N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccnc(OC)c1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is VEQSKOUMBMVDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-23-22(25-14-19-9-11-24-21(13-19)27-2)26-12-10-20(15-26)17-28-16-18-7-5-4-6-8-18/h4-9,11,13,20H,3,10,12,14-17H2,1-2H3,(H,23,25).
What are the key properties of N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 382.51 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111527279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).