4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide

C26H37N3O4 — CID 91507433

IUPAC4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(OCC(N=O)c2ccc(N(CC)CC)c(C(C)(C)C)c2)cc1O
InChIInChI=1S/C26H37N3O4/c1-8-28(7)25(31)20-13-12-19(16-24(20)30)33-17-22(27-32)18-11-14-23(29(9-2)10-3)21(15-18)26(4,5)6/h11-16,22,30H,8-10,17H2,1-7H3
InChIKeyFJEYQRZJGIBULD-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.51
Rot. Bonds10

About 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide

4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide (PubChem CID 91507433) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide
PubChem CID91507433
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide
SMILESCCN(C)C(=O)c1ccc(OCC(N=O)c2ccc(N(CC)CC)c(C(C)(C)C)c2)cc1O
InChIInChI=1S/C26H37N3O4/c1-8-28(7)25(31)20-13-12-19(16-24(20)30)33-17-22(27-32)18-11-14-23(29(9-2)10-3)21(15-18)26(4,5)6/h11-16,22,30H,8-10,17H2,1-7H3
InChIKeyFJEYQRZJGIBULD-UHFFFAOYSA-N
XLogP5.51
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-Morpholinopropoxy)-N-(m-tolyl)-2-hydroxybenzamide (10a)
CID 91937890
3-[4-(dimethylamino)phenyl]-N,N-diethyl-3-(2-hydroxy-4,6-dimethoxyphenyl)propanamide
CID 16746431
N-[4-(dimethylcarbamoyl)phenyl]-N-[(furan-2-yl)methyl]-2,4-dihydroxybenzamide
CID 151026196
(E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
CID 164610543
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one
CID 164615759
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one
CID 164617071
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one
CID 164620856
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one
CID 164621232
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one
CID 164625565
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one
CID 164627041
N-benzyl-2,4-dihydroxy-N-[4-[(4-methoxyphenyl)methyl-methylcarbamoyl]phenyl]-5-methylbenzamide
CID 117972588
(E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one
CID 44436974

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide?
The IUPAC name of 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide (CID 91507433) is 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide.
What is the SMILES notation for 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide?
The canonical SMILES for 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide is CCN(C)C(=O)c1ccc(OCC(N=O)c2ccc(N(CC)CC)c(C(C)(C)C)c2)cc1O.
What is the InChIKey of 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide?
The InChIKey is FJEYQRZJGIBULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-8-28(7)25(31)20-13-12-19(16-24(20)30)33-17-22(27-32)18-11-14-23(29(9-2)10-3)21(15-18)26(4,5)6/h11-16,22,30H,8-10,17H2,1-7H3.
What are the key properties of 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide?
4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide has a molecular weight of 455.60 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-tert-butyl-4-(diethylamino)phenyl]-2-nitrosoethoxy]-N-ethyl-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 91507433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).