N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide

C18H20N2O5 — CID 47077336

IUPACN-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(O)COc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C18H20N2O5/c1-12-3-4-14(9-13(12)2)18(22)19-10-16(21)11-25-17-7-5-15(6-8-17)20(23)24/h3-9,16,21H,10-11H2,1-2H3,(H,19,22)
InChIKeyCHSIEPRHAXCERS-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.38
Rot. Bonds7

About N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide

N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide (PubChem CID 47077336) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
PubChem CID47077336
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(O)COc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C18H20N2O5/c1-12-3-4-14(9-13(12)2)18(22)19-10-16(21)11-25-17-7-5-15(6-8-17)20(23)24/h3-9,16,21H,10-11H2,1-2H3,(H,19,22)
InChIKeyCHSIEPRHAXCERS-UHFFFAOYSA-N
XLogP2.38
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
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-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
CID 889930
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-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3,4-dimethylbenzamide
CID 40952776
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
CID 60583664
4-cyano-N-[2-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]ethyl]benzamide
CID 110168577
N-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methyl-3-nitrobenzamide
CID 3885811
(2R)-1-[6-[[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]amino]hexylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 42558482
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770088
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide (CID 47077336) is N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCC(O)COc2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide?
The InChIKey is CHSIEPRHAXCERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-3-4-14(9-13(12)2)18(22)19-10-16(21)11-25-17-7-5-15(6-8-17)20(23)24/h3-9,16,21H,10-11H2,1-2H3,(H,19,22).
What are the key properties of N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide?
N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide has a molecular weight of 344.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 47077336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).