3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide

C20H23N3O4 — CID 9148512

IUPAC3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-15-13-17(7-8-19(15)23(25)26)20(24)21-18(16-5-3-2-4-6-16)14-22-9-11-27-12-10-22/h2-8,13,18H,9-12,14H2,1H3,(H,21,24)/t18-/m1/s1
InChIKeyWVTRUHTVGKNFGK-GOSISDBHSA-N
MW369.42 g/mol
LogP2.71
Rot. Bonds6

About 3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide

3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide (PubChem CID 9148512) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide
PubChem CID9148512
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-15-13-17(7-8-19(15)23(25)26)20(24)21-18(16-5-3-2-4-6-16)14-22-9-11-27-12-10-22/h2-8,13,18H,9-12,14H2,1H3,(H,21,24)/t18-/m1/s1
InChIKeyWVTRUHTVGKNFGK-GOSISDBHSA-N
XLogP2.71
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.71
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-[(1R)-2-morpholin-4-yl-1-phenylethyl]-3-nitrobenzamide
CID 9148292
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-3-nitrobenzamide
CID 9148289
4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 9144857
3,5-dimethyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 25485403
3,4-dimethyl-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 9144477
4-acetamido-N-(2-morpholin-4-yl-1-phenylethyl)benzamide
CID 18166742
4-methylsulfanyl-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 9149987
[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamic acid
CID 68931667
3-ethoxy-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 39835171
4-(acetamidomethyl)-N-(2-morpholin-4-yl-1-phenylethyl)benzamide
CID 18166767
3-[(4-methylphenyl)sulfamoyl]-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 30102988
4-bromo-3,5-dimethoxy-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 25485450

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide (CID 9148512) is 3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide is Cc1cc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide?
The InChIKey is WVTRUHTVGKNFGK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-15-13-17(7-8-19(15)23(25)26)20(24)21-18(16-5-3-2-4-6-16)14-22-9-11-27-12-10-22/h2-8,13,18H,9-12,14H2,1H3,(H,21,24)/t18-/m1/s1.
What are the key properties of 3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide?
3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide has a molecular weight of 369.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide is sourced from PubChem (CID 9148512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).