2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide

C17H25N3O3S — CID 119484876

IUPAC2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1ccccc1C(=O)N1CCC(CN)C1
InChIInChI=1S/C17H25N3O3S/c1-23-9-7-19-16(21)12-24-15-5-3-2-4-14(15)17(22)20-8-6-13(10-18)11-20/h2-5,13H,6-12,18H2,1H3,(H,19,21)
InChIKeyHUAGNKAONJIVRT-UHFFFAOYSA-N
MW351.47 g/mol
LogP0.96
Rot. Bonds8

About 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide

2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide (PubChem CID 119484876) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide
PubChem CID119484876
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CSc1ccccc1C(=O)N1CCC(CN)C1
InChIInChI=1S/C17H25N3O3S/c1-23-9-7-19-16(21)12-24-15-5-3-2-4-14(15)17(22)20-8-6-13(10-18)11-20/h2-5,13H,6-12,18H2,1H3,(H,19,21)
InChIKeyHUAGNKAONJIVRT-UHFFFAOYSA-N
XLogP0.96
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide
CID 119540040
N-(2-methoxyethyl)-2-[2-(4-methylpiperidine-1-carbonyl)phenyl]sulfanylacetamide
CID 34742424
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119483769
N-[2-(aminomethyl)cyclopentyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119602474
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 71914780
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
N-(2-amino-2-methylpropyl)-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119627706
2-propan-2-yloxyethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55356954
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(piperidin-3-ylmethyl)benzamide
CID 119461768
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605607

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide (CID 119484876) is 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1ccccc1C(=O)N1CCC(CN)C1.
What is the InChIKey of 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide?
The InChIKey is HUAGNKAONJIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-23-9-7-19-16(21)12-24-15-5-3-2-4-14(15)17(22)20-8-6-13(10-18)11-20/h2-5,13H,6-12,18H2,1H3,(H,19,21).
What are the key properties of 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide?
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide has a molecular weight of 351.47 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 119484876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).