N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide

C19H21N3O5 — CID 124882872

IUPACN-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide
SMILESC[C@@H]1CN(c2ccccc2NC(=O)c2cccc(O)c2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C19H21N3O5/c1-12-10-21(11-13(2)27-12)16-8-4-3-7-15(16)20-19(24)14-6-5-9-17(23)18(14)22(25)26/h3-9,12-13,23H,10-11H2,1-2H3,(H,20,24)/t12-,13-/m1/s1
InChIKeyKIDVMPGUTDMFGC-CHWSQXEVSA-N
MW371.39 g/mol
LogP3.17
Rot. Bonds4

About N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide

N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide (PubChem CID 124882872) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide
PubChem CID124882872
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC NameN-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide
SMILESC[C@@H]1CN(c2ccccc2NC(=O)c2cccc(O)c2[N+](=O)[O-])C[C@@H](C)O1
InChIInChI=1S/C19H21N3O5/c1-12-10-21(11-13(2)27-12)16-8-4-3-7-15(16)20-19(24)14-6-5-9-17(23)18(14)22(25)26/h3-9,12-13,23H,10-11H2,1-2H3,(H,20,24)/t12-,13-/m1/s1
InChIKeyKIDVMPGUTDMFGC-CHWSQXEVSA-N
XLogP3.17
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.17
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-(2,6-dimethylmorpholin-4-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 60533512
N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 97024246
3-(2,6-dimethylmorpholin-4-yl)-2-nitro-N-propylaniline
CID 80749761
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(4-hydroxyphenyl)urea
CID 124618726
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
CID 94154697
N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2-ethylsulfonylacetamide
CID 94469385
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-propylurea
CID 94154582
3-acetamido-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-fluorobenzamide
CID 94525443
(E)-N-[2-(2,6-dimethylmorpholin-4-yl)phenyl]-3-phenylprop-2-enamide
CID 60533436
(2S)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2-methylmorpholine-4-carboxamide
CID 94154647
1-(cyclopropylmethyl)-3-[2-(2,6-dimethylmorpholin-4-yl)phenyl]urea
CID 51085659

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide?
The IUPAC name of N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide (CID 124882872) is N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide.
What is the SMILES notation for N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide?
The canonical SMILES for N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide is C[C@@H]1CN(c2ccccc2NC(=O)c2cccc(O)c2[N+](=O)[O-])C[C@@H](C)O1.
What is the InChIKey of N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide?
The InChIKey is KIDVMPGUTDMFGC-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-12-10-21(11-13(2)27-12)16-8-4-3-7-15(16)20-19(24)14-6-5-9-17(23)18(14)22(25)26/h3-9,12-13,23H,10-11H2,1-2H3,(H,20,24)/t12-,13-/m1/s1.
What are the key properties of N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide?
N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide has a molecular weight of 371.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-hydroxy-2-nitrobenzamide is sourced from PubChem (CID 124882872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).