N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide

C33H42ClN3O4 — CID 14122422

IUPACN-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide
SMILESCCCCCCCCCCCCC(Oc1ccc(N)cc1)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C33H42ClN3O4/c1-2-3-4-5-6-7-8-9-10-14-17-31(41-26-20-18-25(35)19-21-26)33(40)36-28-23-30(38)29(22-27(28)34)37-32(39)24-15-12-11-13-16-24/h11-13,15-16,18-23,31,38H,2-10,14,17,35H2,1H3,(H,36,40)(H,37,39)
InChIKeyYRHSCLUIYVZCSN-UHFFFAOYSA-N
MW580.17 g/mol
LogP8.58
Rot. Bonds17

About N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide

N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide (PubChem CID 14122422) has the molecular formula C33H42ClN3O4 and a molecular weight of 580.17 g/mol. Its IUPAC name is N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide
PubChem CID14122422
Molecular FormulaC33H42ClN3O4
Molecular Weight580.17 g/mol
Exact Mass579.29
IUPAC NameN-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide
SMILESCCCCCCCCCCCCC(Oc1ccc(N)cc1)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C33H42ClN3O4/c1-2-3-4-5-6-7-8-9-10-14-17-31(41-26-20-18-25(35)19-21-26)33(40)36-28-23-30(38)29(22-27(28)34)37-32(39)24-15-12-11-13-16-24/h11-13,15-16,18-23,31,38H,2-10,14,17,35H2,1H3,(H,36,40)(H,37,39)
InChIKeyYRHSCLUIYVZCSN-UHFFFAOYSA-N
XLogP8.58
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.17
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide
CID 54288614
(4-tert-butylphenyl) N-[5-chloro-4-[2-(2-chlorophenoxy)hexanoylamino]-2-hydroxyphenyl]carbamate
CID 22964918
N-[4-[2-(4-butylphenoxy)propanoylamino]-2-hydroxy-5-methylphenyl]benzamide
CID 58445785
N-(3-amino-4-chlorophenyl)-2-(3-butan-2-yl-4-hydroxyphenoxy)tetradecanamide
CID 54220471
2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide
CID 54083407
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425
N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide
CID 23453552
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide
CID 20665617
4-butoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4936163
N-(2,5-dichlorophenyl)-2-phenoxybutanamide
CID 2886435
ethyl 2-phenoxydecanoate
CID 101000092
hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate
CID 91737156

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide?
The IUPAC name of N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide (CID 14122422) is N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide.
What is the SMILES notation for N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide?
The canonical SMILES for N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide is CCCCCCCCCCCCC(Oc1ccc(N)cc1)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl.
What is the InChIKey of N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide?
The InChIKey is YRHSCLUIYVZCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O4/c1-2-3-4-5-6-7-8-9-10-14-17-31(41-26-20-18-25(35)19-21-26)33(40)36-28-23-30(38)29(22-27(28)34)37-32(39)24-15-12-11-13-16-24/h11-13,15-16,18-23,31,38H,2-10,14,17,35H2,1H3,(H,36,40)(H,37,39).
What are the key properties of N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide?
N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide has a molecular weight of 580.17 g/mol, XLogP of 8.58, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 14122422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).