N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide

C18H27N3O3S — CID 119540040

IUPACN-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide
SMILESCNCC1CCN(C(=O)c2ccccc2SCC(=O)NCCOC)C1
InChIInChI=1S/C18H27N3O3S/c1-19-11-14-7-9-21(12-14)18(23)15-5-3-4-6-16(15)25-13-17(22)20-8-10-24-2/h3-6,14,19H,7-13H2,1-2H3,(H,20,22)
InChIKeyPUNSNVJWYFGJPT-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.22
Rot. Bonds9

About N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide

N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide (PubChem CID 119540040) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide
PubChem CID119540040
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide
SMILESCNCC1CCN(C(=O)c2ccccc2SCC(=O)NCCOC)C1
InChIInChI=1S/C18H27N3O3S/c1-19-11-14-7-9-21(12-14)18(23)15-5-3-4-6-16(15)25-13-17(22)20-8-10-24-2/h3-6,14,19H,7-13H2,1-2H3,(H,20,22)
InChIKeyPUNSNVJWYFGJPT-UHFFFAOYSA-N
XLogP1.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.22
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

2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 119484876
N-(2-methoxyethyl)-2-[2-(4-methylpiperidine-1-carbonyl)phenyl]sulfanylacetamide
CID 34742424
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119540166
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenylsulfanylphenyl)methanone
CID 119546478
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(piperidin-3-ylmethyl)benzamide
CID 119461768
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541145
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
2-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119483769
[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
CID 107024092
2-(cyclopentanecarbonylamino)ethyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 71914780
N-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]benzamide
CID 119540740
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(2-piperidin-3-ylethyl)benzamide
CID 119556818

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide (CID 119540040) is N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide is CNCC1CCN(C(=O)c2ccccc2SCC(=O)NCCOC)C1.
What is the InChIKey of N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide?
The InChIKey is PUNSNVJWYFGJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-19-11-14-7-9-21(12-14)18(23)15-5-3-4-6-16(15)25-13-17(22)20-8-10-24-2/h3-6,14,19H,7-13H2,1-2H3,(H,20,22).
What are the key properties of N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide?
N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide has a molecular weight of 365.50 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[2-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 119540040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).