[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate

C22H25N3O3S — CID 56850751

IUPAC[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
SMILESCCCCNC(=O)C(OC(=O)CSc1nc2ccccc2[nH]1)c1ccccc1C
InChIInChI=1S/C22H25N3O3S/c1-3-4-13-23-21(27)20(16-10-6-5-9-15(16)2)28-19(26)14-29-22-24-17-11-7-8-12-18(17)25-22/h5-12,20H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyWOBWYLDDXDGILG-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.16
Rot. Bonds9

About [2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate

[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate (PubChem CID 56850751) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is [2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
PubChem CID56850751
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate
SMILESCCCCNC(=O)C(OC(=O)CSc1nc2ccccc2[nH]1)c1ccccc1C
InChIInChI=1S/C22H25N3O3S/c1-3-4-13-23-21(27)20(16-10-6-5-9-15(16)2)28-19(26)14-29-22-24-17-11-7-8-12-18(17)25-22/h5-12,20H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyWOBWYLDDXDGILG-UHFFFAOYSA-N
XLogP4.16
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
2-(diethylamino)ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
CID 14947189
2-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 18191831
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7755963
ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate
CID 63034322
methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033775
1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
CID 107264062
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-butan-2-yl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 122714449
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(3-hydroxypropyl)benzamide
CID 78796351
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 7756256
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(2-bromophenyl)ethyl]acetamide
CID 7755957

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate (CID 56850751) is [2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate is CCCCNC(=O)C(OC(=O)CSc1nc2ccccc2[nH]1)c1ccccc1C.
What is the InChIKey of [2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
The InChIKey is WOBWYLDDXDGILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-4-13-23-21(27)20(16-10-6-5-9-15(16)2)28-19(26)14-29-22-24-17-11-7-8-12-18(17)25-22/h5-12,20H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of [2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate?
[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate has a molecular weight of 411.53 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl] 2-(1H-benzimidazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 56850751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).