N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide

C17H21N3O5 — CID 99829047

IUPACN-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide
SMILESCC[C@@H](NC(=O)c1cc(OC)c(C)c([N+](=O)[O-])c1)c1c(C)noc1C
InChIInChI=1S/C17H21N3O5/c1-6-13(16-10(3)19-25-11(16)4)18-17(21)12-7-14(20(22)23)9(2)15(8-12)24-5/h7-8,13H,6H2,1-5H3,(H,18,21)/t13-/m1/s1
InChIKeyWTVQNVFOJOZUBV-CYBMUJFWSA-N
MW347.37 g/mol
LogP3.40
Rot. Bonds6

About N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide

N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide (PubChem CID 99829047) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide
PubChem CID99829047
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC NameN-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide
SMILESCC[C@@H](NC(=O)c1cc(OC)c(C)c([N+](=O)[O-])c1)c1c(C)noc1C
InChIInChI=1S/C17H21N3O5/c1-6-13(16-10(3)19-25-11(16)4)18-17(21)12-7-14(20(22)23)9(2)15(8-12)24-5/h7-8,13H,6H2,1-5H3,(H,18,21)/t13-/m1/s1
InChIKeyWTVQNVFOJOZUBV-CYBMUJFWSA-N
XLogP3.40
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.40
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'}

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Related Compounds

2-[4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propylcarbamoyl]-2-ethoxyphenoxy]acetic acid
CID 120699130
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
3-methoxy-4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-5-nitrobenzamide
CID 91652715
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684
4-amino-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methoxybenzamide
CID 104783070
4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide
CID 142185743
N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-6-hydroxy-1,3-benzodioxole-5-carboxamide
CID 99626562
4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide
CID 142185757
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
CID 86978323
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide
CID 138034889
N-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-morpholin-4-ylpyridine-2-carboxamide
CID 99633921
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylpyridine-4-carboxamide
CID 99933793

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide (CID 99829047) is N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide is CC[C@@H](NC(=O)c1cc(OC)c(C)c([N+](=O)[O-])c1)c1c(C)noc1C.
What is the InChIKey of N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide?
The InChIKey is WTVQNVFOJOZUBV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-6-13(16-10(3)19-25-11(16)4)18-17(21)12-7-14(20(22)23)9(2)15(8-12)24-5/h7-8,13H,6H2,1-5H3,(H,18,21)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide?
N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide has a molecular weight of 347.37 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide is sourced from PubChem (CID 99829047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).