N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

C24H32N4O2S — CID 111527215

IUPACN'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H32N4O2S/c1-2-25-24(26-14-23(29)27-12-9-22-21(16-27)10-13-31-22)28-11-8-20(15-28)18-30-17-19-6-4-3-5-7-19/h3-7,10,13,20H,2,8-9,11-12,14-18H2,1H3,(H,25,26)
InChIKeyNRPJRZRVAJQNOQ-UHFFFAOYSA-N
MW440.61 g/mol
LogP3.14
Rot. Bonds7

About N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide

N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111527215) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111527215
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC NameN'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(=O)N1CCc2sccc2C1)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C24H32N4O2S/c1-2-25-24(26-14-23(29)27-12-9-22-21(16-27)10-13-31-22)28-11-8-20(15-28)18-30-17-19-6-4-3-5-7-19/h3-7,10,13,20H,2,8-9,11-12,14-18H2,1H3,(H,25,26)
InChIKeyNRPJRZRVAJQNOQ-UHFFFAOYSA-N
XLogP3.14
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.14
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

2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947309
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111527269
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111526660
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525862
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527416
3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111526652
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N'-(3,3-dimethylbutyl)-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526647
N'-[3-(dimethylamino)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526979
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220711

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide (CID 111527215) is N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(=O)N1CCc2sccc2C1)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is NRPJRZRVAJQNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-2-25-24(26-14-23(29)27-12-9-22-21(16-27)10-13-31-22)28-11-8-20(15-28)18-30-17-19-6-4-3-5-7-19/h3-7,10,13,20H,2,8-9,11-12,14-18H2,1H3,(H,25,26).
What are the key properties of N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide?
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 440.61 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111527215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).