N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide

C17H18N2O6 — CID 889930

IUPACN-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
SMILESCOc1ccc(OC[C@H](O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O6/c1-24-15-6-8-16(9-7-15)25-11-14(20)10-18-17(21)12-2-4-13(5-3-12)19(22)23/h2-9,14,20H,10-11H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyLKXYWRNCZVTZKF-CQSZACIVSA-N
MW346.34 g/mol
LogP1.77
Rot. Bonds8

About N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide

N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide (PubChem CID 889930) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
PubChem CID889930
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC NameN-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
SMILESCOc1ccc(OC[C@H](O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O6/c1-24-15-6-8-16(9-7-15)25-11-14(20)10-18-17(21)12-2-4-13(5-3-12)19(22)23/h2-9,14,20H,10-11H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyLKXYWRNCZVTZKF-CQSZACIVSA-N
XLogP1.77
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
CID 47077336
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxybenzamide
CID 7276796
4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide
CID 110168577
N-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methoxybenzamide
CID 800926
N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methyl-3-nitrobenzamide
CID 94819249
N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 95233211
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
CID 60583664
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633
methyl 2-bromo-3-[(4-nitrobenzoyl)amino]propanoate
CID 103492630
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide (CID 889930) is N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide is COc1ccc(OC[C@H](O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide?
The InChIKey is LKXYWRNCZVTZKF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-24-15-6-8-16(9-7-15)25-11-14(20)10-18-17(21)12-2-4-13(5-3-12)19(22)23/h2-9,14,20H,10-11H2,1H3,(H,18,21)/t14-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide?
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide has a molecular weight of 346.34 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide is sourced from PubChem (CID 889930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).