2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate

C24H34N2O6S — CID 70092065

IUPAC2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate
SMILESCC(C)C(=O)Nc1ccc(SCCCN(C)CCc2ccccc2)cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2OS.C2H2O4.H2O/c1-18(2)22(25)23-20-10-12-21(13-11-20)26-17-7-15-24(3)16-14-19-8-5-4-6-9-19;3-1(4)2(5)6;/h4-6,8-13,18H,7,14-17H2,1-3H3,(H,23,25);(H,3,4)(H,5,6);1H2
InChIKeyPFSPODOVLUXAPR-UHFFFAOYSA-N
MW478.61 g/mol
LogP3.27
Rot. Bonds10

About 2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate

2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate (PubChem CID 70092065) has the molecular formula C24H34N2O6S and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate.

Molecular Properties

Compound Name2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate
PubChem CID70092065
Molecular FormulaC24H34N2O6S
Molecular Weight478.61 g/mol
Exact Mass478.21
IUPAC Name2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate
SMILESCC(C)C(=O)Nc1ccc(SCCCN(C)CCc2ccccc2)cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2OS.C2H2O4.H2O/c1-18(2)22(25)23-20-10-12-21(13-11-20)26-17-7-15-24(3)16-14-19-8-5-4-6-9-19;3-1(4)2(5)6;/h4-6,8-13,18H,7,14-17H2,1-3H3,(H,23,25);(H,3,4)(H,5,6);1H2
InChIKeyPFSPODOVLUXAPR-UHFFFAOYSA-N
XLogP3.27
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate?
The IUPAC name of 2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate (CID 70092065) is 2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate.
What is the SMILES notation for 2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate?
The canonical SMILES for 2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate is CC(C)C(=O)Nc1ccc(SCCCN(C)CCc2ccccc2)cc1.O.O=C(O)C(=O)O.
What is the InChIKey of 2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate?
The InChIKey is PFSPODOVLUXAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2OS.C2H2O4.H2O/c1-18(2)22(25)23-20-10-12-21(13-11-20)26-17-7-15-24(3)16-14-19-8-5-4-6-9-19;3-1(4)2(5)6;/h4-6,8-13,18H,7,14-17H2,1-3H3,(H,23,25);(H,3,4)(H,5,6);1H2.
What are the key properties of 2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate?
2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate has a molecular weight of 478.61 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[3-[methyl(2-phenylethyl)amino]propylsulfanyl]phenyl]propanamide;oxalic acid;hydrate is sourced from PubChem (CID 70092065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).