3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide

C21H26N2O2S — CID 87419518

IUPAC3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide
SMILESCC(C)=C(S)CCOc1cc(NCc2ccccc2C)cc(C(N)=O)c1
InChIInChI=1S/C21H26N2O2S/c1-14(2)20(26)8-9-25-19-11-17(21(22)24)10-18(12-19)23-13-16-7-5-4-6-15(16)3/h4-7,10-12,23,26H,8-9,13H2,1-3H3,(H2,22,24)
InChIKeyUEDODFJSSOAQQS-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.70
Rot. Bonds8

About 3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide

3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide (PubChem CID 87419518) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide
PubChem CID87419518
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide
SMILESCC(C)=C(S)CCOc1cc(NCc2ccccc2C)cc(C(N)=O)c1
InChIInChI=1S/C21H26N2O2S/c1-14(2)20(26)8-9-25-19-11-17(21(22)24)10-18(12-19)23-13-16-7-5-4-6-15(16)3/h4-7,10-12,23,26H,8-9,13H2,1-3H3,(H2,22,24)
InChIKeyUEDODFJSSOAQQS-UHFFFAOYSA-N
XLogP4.70
TPSA64.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide?
The IUPAC name of 3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide (CID 87419518) is 3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide.
What is the SMILES notation for 3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide?
The canonical SMILES for 3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide is CC(C)=C(S)CCOc1cc(NCc2ccccc2C)cc(C(N)=O)c1.
What is the InChIKey of 3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide?
The InChIKey is UEDODFJSSOAQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-14(2)20(26)8-9-25-19-11-17(21(22)24)10-18(12-19)23-13-16-7-5-4-6-15(16)3/h4-7,10-12,23,26H,8-9,13H2,1-3H3,(H2,22,24).
What are the key properties of 3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide?
3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide has a molecular weight of 370.52 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylamino]-5-(4-methyl-3-sulfanylpent-3-enoxy)benzamide is sourced from PubChem (CID 87419518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).