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

C30H40N2O5 — CID 144504953

IUPACN-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide
SMILESCC.CCCc1cc(C)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(C)c1.O=CNCCO
InChIInChI=1S/C25H27NO3.C3H7NO2.C2H6/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;5-2-1-4-3-6;1-2/h5-7,9-15,27H,4,8,16H2,1-3H3,(H,26,28);3,5H,1-2H2,(H,4,6);1-2H3
InChIKeySBDVOGQLLFLFLJ-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.43
Rot. Bonds10

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

N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide (PubChem CID 144504953) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide.

Molecular Properties

Compound NameN-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide
PubChem CID144504953
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC NameN-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide
SMILESCC.CCCc1cc(C)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(C)c1.O=CNCCO
InChIInChI=1S/C25H27NO3.C3H7NO2.C2H6/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;5-2-1-4-3-6;1-2/h5-7,9-15,27H,4,8,16H2,1-3H3,(H,26,28);3,5H,1-2H2,(H,4,6);1-2H3
InChIKeySBDVOGQLLFLFLJ-UHFFFAOYSA-N
XLogP5.43
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-methylsulfanylformamide
CID 144504914
N-benzyl-5-[2-ethyl-4-[3-(2-hydroxyethylamino)-3-oxopropyl]-6-methylphenoxy]-2-hydroxybenzamide
CID 123373893
5-(4-amino-2,6-dimethylphenoxy)-N-benzyl-2-hydroxybenzamide
CID 59041777
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
2-hydroxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 11086863
2-hydroxy-5-methoxy-N-[(3-methylphenyl)methyl]benzamide
CID 60728918
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
2-N-benzyl-1-N-pentylbenzene-1,2-dicarboxamide
CID 164886020
[1-[3,5-dibromo-4-[3-[(3-carboxyphenyl)methylcarbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
CID 154222109

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide?
The IUPAC name of N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide (CID 144504953) is N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide.
What is the SMILES notation for N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide?
The canonical SMILES for N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide is CC.CCCc1cc(C)c(Oc2ccc(O)c(C(=O)NCc3ccccc3)c2)c(C)c1.O=CNCCO.
What is the InChIKey of N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide?
The InChIKey is SBDVOGQLLFLFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3.C3H7NO2.C2H6/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;5-2-1-4-3-6;1-2/h5-7,9-15,27H,4,8,16H2,1-3H3,(H,26,28);3,5H,1-2H2,(H,4,6);1-2H3.
What are the key properties of N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide?
N-benzyl-5-(2,6-dimethyl-4-propylphenoxy)-2-hydroxybenzamide;ethane;N-(2-hydroxyethyl)formamide has a molecular weight of 508.66 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 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-(2-hydroxyethyl)formamide is sourced from PubChem (CID 144504953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).