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

C22H28N2O6 — CID 7318104

IUPACN-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(C)C[C@@H](O)COc2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H28N2O6/c1-22(2,3)16-7-9-18(10-8-16)30-14-17(25)13-23(4)21(26)15-6-11-20(29-5)19(12-15)24(27)28/h6-12,17,25H,13-14H2,1-5H3/t17-/m1/s1
InChIKeyMSOYAUHCMPGQQW-QGZVFWFLSA-N
MW416.47 g/mol
LogP3.41
Rot. Bonds8

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

N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide (PubChem CID 7318104) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide
PubChem CID7318104
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC NameN-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N(C)C[C@@H](O)COc2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H28N2O6/c1-22(2,3)16-7-9-18(10-8-16)30-14-17(25)13-23(4)21(26)15-6-11-20(29-5)19(12-15)24(27)28/h6-12,17,25H,13-14H2,1-5H3/t17-/m1/s1
InChIKeyMSOYAUHCMPGQQW-QGZVFWFLSA-N
XLogP3.41
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324318
N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 3347194
4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide
CID 7318127
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide
CID 3737830
N-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324538
4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8874715
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511043
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide
CID 7297778

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide (CID 7318104) is N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide is COc1ccc(C(=O)N(C)C[C@@H](O)COc2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The InChIKey is MSOYAUHCMPGQQW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-22(2,3)16-7-9-18(10-8-16)30-14-17(25)13-23(4)21(26)15-6-11-20(29-5)19(12-15)24(27)28/h6-12,17,25H,13-14H2,1-5H3/t17-/m1/s1.
What are the key properties of N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide?
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide has a molecular weight of 416.47 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 7318104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).