but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine

C22H27NO4S — CID 70089949

IUPACbut-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine
SMILESCN(CCCSc1ccccc1)CCc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H23NS.C4H4O4/c1-19(15-13-17-9-4-2-5-10-17)14-8-16-20-18-11-6-3-7-12-18;5-3(6)1-2-4(7)8/h2-7,9-12H,8,13-16H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGYKFOHJYASBNSB-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.06
Rot. Bonds10

About but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine

but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine (PubChem CID 70089949) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine
PubChem CID70089949
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namebut-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine
SMILESCN(CCCSc1ccccc1)CCc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H23NS.C4H4O4/c1-19(15-13-17-9-4-2-5-10-17)14-8-16-20-18-11-6-3-7-12-18;5-3(6)1-2-4(7)8/h2-7,9-12H,8,13-16H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGYKFOHJYASBNSB-UHFFFAOYSA-N
XLogP4.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70092954
methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate
CID 62013452
(E)-but-2-enedioic acid;5-[1-hydroxy-2-[methyl(2-phenylethyl)amino]ethyl]benzene-1,3-diol
CID 68962996
(E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine
CID 70363611
N-methyl-N-(2-methylsulfanylethyl)-3-phenylpropan-1-amine
CID 78876742
N,N-dimethyl-2-[methyl(2-phenylsulfanylethyl)amino]acetamide
CID 78962685
3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid
CID 87177450
(E)-but-2-enedioic acid;7-methyl-2-[3-[methyl(2-phenylethyl)amino]propyl]-2,3-dihydroinden-1-one
CID 70363643
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
2-amino-2-methyl-5-[methyl(2-phenylethyl)amino]pentanoic acid
CID 65487093
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine?
The IUPAC name of but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine (CID 70089949) is but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine.
What is the SMILES notation for but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine?
The canonical SMILES for but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine is CN(CCCSc1ccccc1)CCc1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine?
The InChIKey is GYKFOHJYASBNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS.C4H4O4/c1-19(15-13-17-9-4-2-5-10-17)14-8-16-20-18-11-6-3-7-12-18;5-3(6)1-2-4(7)8/h2-7,9-12H,8,13-16H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine?
but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine has a molecular weight of 401.53 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine is sourced from PubChem (CID 70089949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).