N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide

C31H44N2O4S — CID 144504914

IUPACN-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide
SMILESCC.CC.CCCc1cc(C)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(C)c1.CSNC=O
InChIInChI=1S/C25H27NO3.C2H5NOS.2C2H6/c1-4-8-20-13-17(2)24(18(3)14-20)29-21-11-12-23(27)22(15-21)25(28)26-16-19-9-6-5-7-10-19;1-5-3-2-4;2*1-2/h5-7,9-15,27H,4,8,16H2,1-3H3,(H,26,28);2H,1H3,(H,3,4);2*1-2H3
InChIKeyODQMECSQERDIPX-UHFFFAOYSA-N
MW540.77 g/mol
LogP7.75
Rot. Bonds9

About N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide

N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide (PubChem CID 144504914) has the molecular formula C31H44N2O4S and a molecular weight of 540.77 g/mol. Its IUPAC name is N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide.

Molecular Properties

Compound NameN-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide
PubChem CID144504914
Molecular FormulaC31H44N2O4S
Molecular Weight540.77 g/mol
Exact Mass540.30
IUPAC NameN-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide
SMILESCC.CC.CCCc1cc(C)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(C)c1.CSNC=O
InChIInChI=1S/C25H27NO3.C2H5NOS.2C2H6/c1-4-8-20-13-17(2)24(18(3)14-20)29-21-11-12-23(27)22(15-21)25(28)26-16-19-9-6-5-7-10-19;1-5-3-2-4;2*1-2/h5-7,9-15,27H,4,8,16H2,1-3H3,(H,26,28);2H,1H3,(H,3,4);2*1-2H3
InChIKeyODQMECSQERDIPX-UHFFFAOYSA-N
XLogP7.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide
CID 144504953
5-(4-amino-2,6-dimethylphenoxy)-N-benzyl-2-hydroxybenzamide
CID 59041777
N-benzyl-5-[2-ethyl-4-[3-(2-hydroxyethylamino)-3-oxopropyl]-6-methylphenoxy]-2-hydroxybenzamide
CID 123373893
4-(2,6-dimethyl-4-propylphenoxy)-2-methylphenol
CID 144504856
cyclohexa-1,3-dien-1-ylmethyl N-[4-[3-(benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dimethylphenyl]carbamate
CID 142113617
5-[2,6-dimethyl-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-oxopropyl]phenoxy]-2-hydroxy-N-phenylbenzamide
CID 144504692
ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide
CID 144504775
2-hydroxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 11086863
2-hydroxy-5-methoxy-N-[(3-methylphenyl)methyl]benzamide
CID 60728918
5-[2,6-dimethyl-4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]-2-hydroxybenzamide
CID 144504712
2-[4-[4-hydroxy-3-(2-methylpropylcarbamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614253
ethane;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetamide
CID 144504805

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide?
The IUPAC name of N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide (CID 144504914) is N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide.
What is the SMILES notation for N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide?
The canonical SMILES for N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide is CC.CC.CCCc1cc(C)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(C)c1.CSNC=O.
What is the InChIKey of N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide?
The InChIKey is ODQMECSQERDIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3.C2H5NOS.2C2H6/c1-4-8-20-13-17(2)24(18(3)14-20)29-21-11-12-23(27)22(15-21)25(28)26-16-19-9-6-5-7-10-19;1-5-3-2-4;2*1-2/h5-7,9-15,27H,4,8,16H2,1-3H3,(H,26,28);2H,1H3,(H,3,4);2*1-2H3.
What are the key properties of N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide?
N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide has a molecular weight of 540.77 g/mol, XLogP of 7.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide is sourced from PubChem (CID 144504914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).