3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide

C20H23N3O4 — CID 55905910

IUPAC3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide
SMILESCc1cccc(C(=O)Nc2ccc(CCN3CCOCC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-15-3-2-4-18(19(15)23(25)26)20(24)21-17-7-5-16(6-8-17)9-10-22-11-13-27-14-12-22/h2-8H,9-14H2,1H3,(H,21,24)
InChIKeyLCSODHARBHBBFO-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.03
Rot. Bonds6

About 3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide

3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide (PubChem CID 55905910) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide
PubChem CID55905910
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide
SMILESCc1cccc(C(=O)Nc2ccc(CCN3CCOCC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-15-3-2-4-18(19(15)23(25)26)20(24)21-17-7-5-16(6-8-17)9-10-22-11-13-27-14-12-22/h2-8H,9-14H2,1H3,(H,21,24)
InChIKeyLCSODHARBHBBFO-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide
CID 46428530
2-(dimethylamino)-N-[4-(2-morpholin-4-ylethyl)phenyl]-5-nitrobenzamide
CID 55906043
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
5-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55906179
2,5-dimethyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-1-phenylpyrrole-3-carboxamide
CID 55979378
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889390
3-methyl-2-nitro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 39902627
3-(2-morpholin-4-ylethenyl)-2-nitro-N-phenylbenzamide
CID 1115667
1-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87042918
3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
CID 7925169
3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 102604967
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide?
The IUPAC name of 3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide (CID 55905910) is 3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide is Cc1cccc(C(=O)Nc2ccc(CCN3CCOCC3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide?
The InChIKey is LCSODHARBHBBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-15-3-2-4-18(19(15)23(25)26)20(24)21-17-7-5-16(6-8-17)9-10-22-11-13-27-14-12-22/h2-8H,9-14H2,1H3,(H,21,24).
What are the key properties of 3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide?
3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide has a molecular weight of 369.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 55905910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).