2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide

C20H30N4O5 — CID 9116895

IUPAC2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)CN3C[C@H](C)O[C@@H](C)C3)cc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C20H30N4O5/c1-13-8-22(9-14(2)28-13)12-20(25)21-17-5-6-18(19(7-17)24(26)27)23-10-15(3)29-16(4)11-23/h5-7,13-16H,8-12H2,1-4H3,(H,21,25)/t13-,14-,15-,16+/m0/s1
InChIKeyOVKBQVHTBUJAAS-YHUYYLMFSA-N
MW406.48 g/mol
LogP2.26
Rot. Bonds5

About 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide

2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide (PubChem CID 9116895) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide
PubChem CID9116895
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide
SMILESC[C@@H]1CN(c2ccc(NC(=O)CN3C[C@H](C)O[C@@H](C)C3)cc2[N+](=O)[O-])C[C@H](C)O1
InChIInChI=1S/C20H30N4O5/c1-13-8-22(9-14(2)28-13)12-20(25)21-17-5-6-18(19(7-17)24(26)27)23-10-15(3)29-16(4)11-23/h5-7,13-16H,8-12H2,1-4H3,(H,21,25)/t13-,14-,15-,16+/m0/s1
InChIKeyOVKBQVHTBUJAAS-YHUYYLMFSA-N
XLogP2.26
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide
CID 9116893
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8900115
2-(2,6-dimethylmorpholin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 6465799
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-fluorophenyl)acetamide
CID 703778
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
N-(3-bromo-4-methylphenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899342
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
N-(3-amino-4-fluorophenyl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 16779490
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(4-ethylphenyl)acetamide
CID 8899824
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 2378377

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide?
The IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide (CID 9116895) is 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide.
What is the SMILES notation for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide?
The canonical SMILES for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide is C[C@@H]1CN(c2ccc(NC(=O)CN3C[C@H](C)O[C@@H](C)C3)cc2[N+](=O)[O-])C[C@H](C)O1.
What is the InChIKey of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide?
The InChIKey is OVKBQVHTBUJAAS-YHUYYLMFSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-13-8-22(9-14(2)28-13)12-20(25)21-17-5-6-18(19(7-17)24(26)27)23-10-15(3)29-16(4)11-23/h5-7,13-16H,8-12H2,1-4H3,(H,21,25)/t13-,14-,15-,16+/m0/s1.
What are the key properties of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide?
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide has a molecular weight of 406.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]acetamide is sourced from PubChem (CID 9116895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).