N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

C21H34N4OS — CID 111749335

IUPACN-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCOCC1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C21H34N4OS/c1-2-22-21(23-10-6-11-24-13-15-26-16-14-24)25-12-9-19(17-25)18-27-20-7-4-3-5-8-20/h3-5,7-8,19H,2,6,9-18H2,1H3,(H,22,23)
InChIKeyRRWWBEWAIKWRLH-UHFFFAOYSA-N
MW390.60 g/mol
LogP2.79
Rot. Bonds8

About N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111749335) has the molecular formula C21H34N4OS and a molecular weight of 390.60 g/mol. Its IUPAC name is N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111749335
Molecular FormulaC21H34N4OS
Molecular Weight390.60 g/mol
Exact Mass390.25
IUPAC NameN-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCOCC1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C21H34N4OS/c1-2-22-21(23-10-6-11-24-13-15-26-16-14-24)25-12-9-19(17-25)18-27-20-7-4-3-5-8-20/h3-5,7-8,19H,2,6,9-18H2,1H3,(H,22,23)
InChIKeyRRWWBEWAIKWRLH-UHFFFAOYSA-N
XLogP2.79
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(4-morpholin-4-ylbutyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748691
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152641
N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749448
N-[2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111748737
4-benzyl-N-ethyl-N'-(2-morpholin-4-ylethyl)piperidine-1-carboximidamide
CID 111152726
N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111749331
2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111749654
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748926
N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749248
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426217
N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749400
N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111726429

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 111749335) is N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCCN1CCOCC1)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is RRWWBEWAIKWRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS/c1-2-22-21(23-10-6-11-24-13-15-26-16-14-24)25-12-9-19(17-25)18-27-20-7-4-3-5-8-20/h3-5,7-8,19H,2,6,9-18H2,1H3,(H,22,23).
What are the key properties of N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 390.60 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111749335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).