3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide

C16H26N2OS — CID 119952431

IUPAC3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide
SMILESCCSCCC(C)N(C)C(=O)CC(N)c1ccccc1
InChIInChI=1S/C16H26N2OS/c1-4-20-11-10-13(2)18(3)16(19)12-15(17)14-8-6-5-7-9-14/h5-9,13,15H,4,10-12,17H2,1-3H3
InChIKeyXJKIOXSQDOJHCJ-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.07
Rot. Bonds8

About 3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide

3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide (PubChem CID 119952431) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide
PubChem CID119952431
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide
SMILESCCSCCC(C)N(C)C(=O)CC(N)c1ccccc1
InChIInChI=1S/C16H26N2OS/c1-4-20-11-10-13(2)18(3)16(19)12-15(17)14-8-6-5-7-9-14/h5-9,13,15H,4,10-12,17H2,1-3H3
InChIKeyXJKIOXSQDOJHCJ-UHFFFAOYSA-N
XLogP3.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide;hydrochloride
CID 119952430
(3S)-3-amino-N-methyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-3-phenylpropanamide
CID 99601037
3-amino-N-butan-2-yl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119950260
3-amino-N-(4-ethylsulfanylbutan-2-yl)-3-phenylpropanamide
CID 115748796
3-amino-N-methyl-N-(1-methylsulfonylpropan-2-yl)-3-phenylpropanamide
CID 102560406
3-amino-N-methyl-N-(1-methylsulfonylpropan-2-yl)-3-phenylpropanamide;hydrochloride
CID 102560405
3-amino-N,N-dimethyl-3-phenylpropanamide
CID 24691874
3-amino-N-ethyl-N-methyl-3-phenylpropanamide
CID 43263469
3-amino-N-methyl-3-phenyl-N-(1-phenylbutan-2-yl)propanamide;hydrochloride
CID 119952076
3-amino-N-ethyl-3-phenyl-N-propan-2-ylpropanamide;hydrochloride
CID 119949409
3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-3-phenylpropanamide
CID 119950245
2-[(3-amino-3-phenylpropanoyl)-propan-2-ylamino]acetic acid
CID 61160864

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide?
The IUPAC name of 3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide (CID 119952431) is 3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for 3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide is CCSCCC(C)N(C)C(=O)CC(N)c1ccccc1.
What is the InChIKey of 3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide?
The InChIKey is XJKIOXSQDOJHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-4-20-11-10-13(2)18(3)16(19)12-15(17)14-8-6-5-7-9-14/h5-9,13,15H,4,10-12,17H2,1-3H3.
What are the key properties of 3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide?
3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide has a molecular weight of 294.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-ethylsulfanylbutan-2-yl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 119952431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).