[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C20H23N3O4 — CID 34281724

IUPAC[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)C[C@H](C)O1
InChIInChI=1S/C20H23N3O4/c1-14-12-22(13-15(2)27-14)20(24)17-8-9-18(19(10-17)23(25)26)21-11-16-6-4-3-5-7-16/h3-10,14-15,21H,11-13H2,1-2H3/t14-,15+
InChIKeyPOFKGISBOSSUME-GASCZTMLSA-N
MW369.42 g/mol
LogP3.46
Rot. Bonds5

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

[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 34281724) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID34281724
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)C[C@H](C)O1
InChIInChI=1S/C20H23N3O4/c1-14-12-22(13-15(2)27-14)20(24)17-8-9-18(19(10-17)23(25)26)21-11-16-6-4-3-5-7-16/h3-10,14-15,21H,11-13H2,1-2H3/t14-,15+
InChIKeyPOFKGISBOSSUME-GASCZTMLSA-N
XLogP3.46
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.46
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

4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid
CID 119240010
[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide
CID 86853932
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405781
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534621
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile
CID 133285979
[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone
CID 51943066
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453893

Frequently Asked Questions

What is the IUPAC name of [4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 34281724) is [4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)C[C@H](C)O1.
What is the InChIKey of [4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is POFKGISBOSSUME-GASCZTMLSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14-12-22(13-15(2)27-14)20(24)17-8-9-18(19(10-17)23(25)26)21-11-16-6-4-3-5-7-16/h3-10,14-15,21H,11-13H2,1-2H3/t14-,15+.
What are the key properties of [4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 369.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 34281724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).