4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide

C20H23N3O4 — CID 48663876

IUPAC4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(C)c2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-14-3-4-17(13-19(14)23(25)26)20(24)21-15(2)16-5-7-18(8-6-16)22-9-11-27-12-10-22/h3-8,13,15H,9-12H2,1-2H3,(H,21,24)
InChIKeyBVGNKRAHMNONLX-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.23
Rot. Bonds5

About 4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide

4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide (PubChem CID 48663876) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide
PubChem CID48663876
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(C)c2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-14-3-4-17(13-19(14)23(25)26)20(24)21-15(2)16-5-7-18(8-6-16)22-9-11-27-12-10-22/h3-8,13,15H,9-12H2,1-2H3,(H,21,24)
InChIKeyBVGNKRAHMNONLX-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

4-methyl-3-morpholin-4-yl-N-[1-(4-morpholin-4-ylphenyl)ethyl]benzamide
CID 46977369
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
3,4-dichloro-N-[1-(4-morpholin-4-ylphenyl)ethyl]benzamide
CID 48663587
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide
CID 26468357
3-chloro-4-hydroxy-N-[1-(4-morpholin-4-ylphenyl)ethyl]benzamide
CID 48692579
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-morpholin-4-ylbenzamide
CID 92674988
4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 18270766
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide
CID 99994784
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide (CID 48663876) is 4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide is Cc1ccc(C(=O)NC(C)c2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is BVGNKRAHMNONLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14-3-4-17(13-19(14)23(25)26)20(24)21-15(2)16-5-7-18(8-6-16)22-9-11-27-12-10-22/h3-8,13,15H,9-12H2,1-2H3,(H,21,24).
What are the key properties of 4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide?
4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 369.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 48663876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).