N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide

C21H26N2O5 — CID 7324318

IUPACN-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
SMILESCN(C[C@@H](O)COc1ccc(C(C)(C)C)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O5/c1-21(2,3)16-7-11-19(12-8-16)28-14-18(24)13-22(4)20(25)15-5-9-17(10-6-15)23(26)27/h5-12,18,24H,13-14H2,1-4H3/t18-/m1/s1
InChIKeyKJFRILMPGKOCGI-GOSISDBHSA-N
MW386.45 g/mol
LogP3.40
Rot. Bonds7

About N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide

N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide (PubChem CID 7324318) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
PubChem CID7324318
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC NameN-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
SMILESCN(C[C@@H](O)COc1ccc(C(C)(C)C)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O5/c1-21(2,3)16-7-11-19(12-8-16)28-14-18(24)13-22(4)20(25)15-5-9-17(10-6-15)23(26)27/h5-12,18,24H,13-14H2,1-4H3/t18-/m1/s1
InChIKeyKJFRILMPGKOCGI-GOSISDBHSA-N
XLogP3.40
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide
CID 7318127
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 7318104
N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324538
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide
CID 3737830
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
CID 889930
1-(N-methyl-2,4-dinitroanilino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 60524049
N-[1-[methyl-(4-nitrobenzoyl)amino]propan-2-yl]-4-nitrobenzamide
CID 19933575
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
N-(2-hydroxypropyl)-N-methyl-4-(2-methylpropoxy)benzamide
CID 55061119
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide (CID 7324318) is N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide is CN(C[C@@H](O)COc1ccc(C(C)(C)C)cc1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide?
The InChIKey is KJFRILMPGKOCGI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-21(2,3)16-7-11-19(12-8-16)28-14-18(24)13-22(4)20(25)15-5-9-17(10-6-15)23(26)27/h5-12,18,24H,13-14H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide?
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide has a molecular weight of 386.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 7324318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).