N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide

C24H32N2O2S — CID 132707675

IUPACN-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C24H32N2O2S/c1-5-6-14-25-24(28)20(4)26(16-21-9-7-8-19(3)15-21)23(27)17-29-22-12-10-18(2)11-13-22/h7-13,15,20H,5-6,14,16-17H2,1-4H3,(H,25,28)
InChIKeyBVHAGQMRJIXWIO-UHFFFAOYSA-N
MW412.60 g/mol
LogP4.73
Rot. Bonds10

About N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide

N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide (PubChem CID 132707675) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
PubChem CID132707675
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC NameN-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C24H32N2O2S/c1-5-6-14-25-24(28)20(4)26(16-21-9-7-8-19(3)15-21)23(27)17-29-22-12-10-18(2)11-13-22/h7-13,15,20H,5-6,14,16-17H2,1-4H3,(H,25,28)
InChIKeyBVHAGQMRJIXWIO-UHFFFAOYSA-N
XLogP4.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.73
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

(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 100532826
N-ethyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]propanamide
CID 132655662
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132721718
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725178
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
CID 100565407
N-butyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132704474
2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-butylpropanamide
CID 133151769
2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 132707599
2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132664259
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100667244
N-tert-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132712328
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
CID 100557922

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide (CID 132707675) is N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
The InChIKey is BVHAGQMRJIXWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-5-6-14-25-24(28)20(4)26(16-21-9-7-8-19(3)15-21)23(27)17-29-22-12-10-18(2)11-13-22/h7-13,15,20H,5-6,14,16-17H2,1-4H3,(H,25,28).
What are the key properties of N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide?
N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide has a molecular weight of 412.60 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide is sourced from PubChem (CID 132707675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).