N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

C23H29N5S — CID 111749204

IUPACN'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C23H29N5S/c1-2-24-23(25-14-12-22-26-20-10-6-7-11-21(20)27-22)28-15-13-18(16-28)17-29-19-8-4-3-5-9-19/h3-11,18H,2,12-17H2,1H3,(H,24,25)(H,26,27)
InChIKeyWCKXBPABJPAJCM-UHFFFAOYSA-N
MW407.59 g/mol
LogP4.19
Rot. Bonds7

About N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111749204) has the molecular formula C23H29N5S and a molecular weight of 407.59 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111749204
Molecular FormulaC23H29N5S
Molecular Weight407.59 g/mol
Exact Mass407.21
IUPAC NameN'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C23H29N5S/c1-2-24-23(25-14-12-22-26-20-10-6-7-11-21(20)27-22)28-15-13-18(16-28)17-29-19-8-4-3-5-9-19/h3-11,18H,2,12-17H2,1H3,(H,24,25)(H,26,27)
InChIKeyWCKXBPABJPAJCM-UHFFFAOYSA-N
XLogP4.19
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
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

N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748831
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747053
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956007
N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748726
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749335
N-[2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111748737
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733136
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'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300954
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434204
N-ethyl-3-(phenylsulfanylmethyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111748894

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 111749204) is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is WCKXBPABJPAJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S/c1-2-24-23(25-14-12-22-26-20-10-6-7-11-21(20)27-22)28-15-13-18(16-28)17-29-19-8-4-3-5-9-19/h3-11,18H,2,12-17H2,1H3,(H,24,25)(H,26,27).
What are the key properties of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 407.59 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111749204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).