4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide

C22H28N4O4 — CID 51938907

IUPAC4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide
SMILESC[C@@H]1CN([C@@H](C)CNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C22H28N4O4/c1-15(25-13-16(2)30-17(3)14-25)12-23-22(27)18-9-10-20(21(11-18)26(28)29)24-19-7-5-4-6-8-19/h4-11,15-17,24H,12-14H2,1-3H3,(H,23,27)/t15-,16+,17+/m0/s1
InChIKeyGBSUAXYGOLFQOM-GVDBMIGSSA-N
MW412.49 g/mol
LogP3.57
Rot. Bonds7

About 4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide

4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide (PubChem CID 51938907) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide
PubChem CID51938907
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide
SMILESC[C@@H]1CN([C@@H](C)CNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)C[C@@H](C)O1
InChIInChI=1S/C22H28N4O4/c1-15(25-13-16(2)30-17(3)14-25)12-23-22(27)18-9-10-20(21(11-18)26(28)29)24-19-7-5-4-6-8-19/h4-11,15-17,24H,12-14H2,1-3H3,(H,23,27)/t15-,16+,17+/m0/s1
InChIKeyGBSUAXYGOLFQOM-GVDBMIGSSA-N
XLogP3.57
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.57
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)propyl]-4-(phenylcarbamoylamino)benzamide
CID 46439567
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 27649998
4-anilino-3-nitrobenzoic acid
CID 3824366
N-[2-(2,6-dimethylmorpholin-4-yl)propyl]pyridine-4-carboxamide
CID 42958335
3-(difluoromethoxy)-N-[2-(2,6-dimethylmorpholin-4-yl)propyl]benzamide
CID 42958339
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 87043473
4-(cyclopropylamino)-3-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 9153979
4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447833
4-anilino-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56537602

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide (CID 51938907) is 4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide is C[C@@H]1CN([C@@H](C)CNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)C[C@@H](C)O1.
What is the InChIKey of 4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide?
The InChIKey is GBSUAXYGOLFQOM-GVDBMIGSSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15(25-13-16(2)30-17(3)14-25)12-23-22(27)18-9-10-20(21(11-18)26(28)29)24-19-7-5-4-6-8-19/h4-11,15-17,24H,12-14H2,1-3H3,(H,23,27)/t15-,16+,17+/m0/s1.
What are the key properties of 4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide?
4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide has a molecular weight of 412.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-nitrobenzamide is sourced from PubChem (CID 51938907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).