N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide

C17H18N2O5 — CID 71942061

IUPACN-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O5/c1-11-3-5-12(6-4-11)15(20)10-18-17(21)13-7-8-16(24-2)14(9-13)19(22)23/h3-9,15,20H,10H2,1-2H3,(H,18,21)
InChIKeyDUONNSHWTOOQBP-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.38
Rot. Bonds6

About N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide

N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 71942061) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
PubChem CID71942061
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC NameN-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O5/c1-11-3-5-12(6-4-11)15(20)10-18-17(21)13-7-8-16(24-2)14(9-13)19(22)23/h3-9,15,20H,10H2,1-2H3,(H,18,21)
InChIKeyDUONNSHWTOOQBP-UHFFFAOYSA-N
XLogP2.38
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
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

N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
CID 66107117
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methoxy-4-(2-methylpropoxy)benzamide
CID 43004372
2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243335
4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzamide
CID 110889479
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 24636983
4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55347845
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide
CID 32631383

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide (CID 71942061) is N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCC(O)c2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is DUONNSHWTOOQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-11-3-5-12(6-4-11)15(20)10-18-17(21)13-7-8-16(24-2)14(9-13)19(22)23/h3-9,15,20H,10H2,1-2H3,(H,18,21).
What are the key properties of N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide?
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 330.34 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 71942061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).