4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide

C14H21FN2O2S — CID 120587259

IUPAC4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide
SMILESCOC(CN)CC(=O)NCCSCc1ccccc1F
InChIInChI=1S/C14H21FN2O2S/c1-19-12(9-16)8-14(18)17-6-7-20-10-11-4-2-3-5-13(11)15/h2-5,12H,6-10,16H2,1H3,(H,17,18)
InChIKeyCWRVVRKZRSTZHO-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.54
Rot. Bonds9

About 4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide

4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide (PubChem CID 120587259) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide.

Molecular Properties

Compound Name4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide
PubChem CID120587259
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide
SMILESCOC(CN)CC(=O)NCCSCc1ccccc1F
InChIInChI=1S/C14H21FN2O2S/c1-19-12(9-16)8-14(18)17-6-7-20-10-11-4-2-3-5-13(11)15/h2-5,12H,6-10,16H2,1H3,(H,17,18)
InChIKeyCWRVVRKZRSTZHO-UHFFFAOYSA-N
XLogP1.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-methoxy-N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]butanamide
CID 120590294
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxypropanamide
CID 120983883
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 132652795
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxypropanamide
CID 132651623
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(2-methoxyphenoxy)propanamide
CID 132654566
4-amino-3-methoxy-N-[2-(2-nitrophenyl)ethyl]butanamide
CID 120593305
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666770
N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-N-methylbenzamide
CID 55567664
4-amino-N-[3-(2-fluoro-N-methylanilino)propyl]-3-methoxybutanamide;dihydrochloride
CID 120595850
4-amino-N-(2-aminoethyl)-3-methoxybutanamide
CID 103155547
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
CID 92541687

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide?
The IUPAC name of 4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide (CID 120587259) is 4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide.
What is the SMILES notation for 4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide?
The canonical SMILES for 4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide is COC(CN)CC(=O)NCCSCc1ccccc1F.
What is the InChIKey of 4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide?
The InChIKey is CWRVVRKZRSTZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-19-12(9-16)8-14(18)17-6-7-20-10-11-4-2-3-5-13(11)15/h2-5,12H,6-10,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide?
4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide has a molecular weight of 300.40 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxybutanamide is sourced from PubChem (CID 120587259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).