3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide

C16H23N3O4 — CID 95339521

IUPAC3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC[C@@H](C)N2CCOC[C@@H]2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-11-5-4-6-14(15(11)19(21)22)16(20)17-9-12(2)18-7-8-23-10-13(18)3/h4-6,12-13H,7-10H2,1-3H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyLRUFIUVFTWMKNN-OLZOCXBDSA-N
MW321.38 g/mol
LogP1.74
Rot. Bonds5

About 3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide

3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide (PubChem CID 95339521) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide
PubChem CID95339521
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC[C@@H](C)N2CCOC[C@@H]2C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O4/c1-11-5-4-6-14(15(11)19(21)22)16(20)17-9-12(2)18-7-8-23-10-13(18)3/h4-6,12-13H,7-10H2,1-3H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyLRUFIUVFTWMKNN-OLZOCXBDSA-N
XLogP1.74
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
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-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
3-methyl-2-nitro-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064781
(2S)-2-[(3R)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4-nitrophenyl)ethyl]propan-1-amine
CID 97322388
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
1,3-dimethyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-4-nitropyrazol-5-amine
CID 96527248
2-(difluoromethoxy)-4-fluoro-N-[(2S)-2-[(3R)-3-methylmorpholin-4-yl]propyl]benzamide
CID 96528871
cis-(1S,2R)-2-methyl-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]cyclopropane-1-carboxamide
CID 124803825
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835
3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17499796

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide?
The IUPAC name of 3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide (CID 95339521) is 3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide is Cc1cccc(C(=O)NC[C@@H](C)N2CCOC[C@@H]2C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide?
The InChIKey is LRUFIUVFTWMKNN-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11-5-4-6-14(15(11)19(21)22)16(20)17-9-12(2)18-7-8-23-10-13(18)3/h4-6,12-13H,7-10H2,1-3H3,(H,17,20)/t12-,13+/m1/s1.
What are the key properties of 3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide?
3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide has a molecular weight of 321.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-2-nitrobenzamide is sourced from PubChem (CID 95339521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).