N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate

C23H32N2O6S — CID 70092034

IUPACN-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate
SMILESCCCC(Sc1ccc(NC(C)=O)cc1)N(C)CCc1ccccc1.O.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2OS.C2H2O4.H2O/c1-4-8-21(23(3)16-15-18-9-6-5-7-10-18)25-20-13-11-19(12-14-20)22-17(2)24;3-1(4)2(5)6;/h5-7,9-14,21H,4,8,15-16H2,1-3H3,(H,22,24);(H,3,4)(H,5,6);1H2
InChIKeyFWAXSAPXQSZQAX-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.37
Rot. Bonds9

About N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate

N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate (PubChem CID 70092034) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate.

Molecular Properties

Compound NameN-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate
PubChem CID70092034
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC NameN-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate
SMILESCCCC(Sc1ccc(NC(C)=O)cc1)N(C)CCc1ccccc1.O.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2OS.C2H2O4.H2O/c1-4-8-21(23(3)16-15-18-9-6-5-7-10-18)25-20-13-11-19(12-14-20)22-17(2)24;3-1(4)2(5)6;/h5-7,9-14,21H,4,8,15-16H2,1-3H3,(H,22,24);(H,3,4)(H,5,6);1H2
InChIKeyFWAXSAPXQSZQAX-UHFFFAOYSA-N
XLogP3.37
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate?
The IUPAC name of N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate (CID 70092034) is N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate.
What is the SMILES notation for N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate?
The canonical SMILES for N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate is CCCC(Sc1ccc(NC(C)=O)cc1)N(C)CCc1ccccc1.O.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate?
The InChIKey is FWAXSAPXQSZQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS.C2H2O4.H2O/c1-4-8-21(23(3)16-15-18-9-6-5-7-10-18)25-20-13-11-19(12-14-20)22-17(2)24;3-1(4)2(5)6;/h5-7,9-14,21H,4,8,15-16H2,1-3H3,(H,22,24);(H,3,4)(H,5,6);1H2.
What are the key properties of N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate?
N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate has a molecular weight of 464.58 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[methyl(2-phenylethyl)amino]butylsulfanyl]phenyl]acetamide;oxalic acid;hydrate is sourced from PubChem (CID 70092034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).