4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide

C21H25N3O6 — CID 16889592

IUPAC4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H25N3O6/c1-28-19-13-17(18(24(26)27)14-20(19)29-2)21(25)22-8-7-15-3-5-16(6-4-15)23-9-11-30-12-10-23/h3-6,13-14H,7-12H2,1-2H3,(H,22,25)
InChIKeyXSJURXGHGYWPQV-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.42
Rot. Bonds8

About 4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide

4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide (PubChem CID 16889592) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
PubChem CID16889592
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H25N3O6/c1-28-19-13-17(18(24(26)27)14-20(19)29-2)21(25)22-8-7-15-3-5-16(6-4-15)23-9-11-30-12-10-23/h3-6,13-14H,7-12H2,1-2H3,(H,22,25)
InChIKeyXSJURXGHGYWPQV-UHFFFAOYSA-N
XLogP2.42
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
CID 16889252
N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90558356
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
N'-(3,4-dimethoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891687
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 30885156
4,5-dimethoxy-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 16931698
4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108816
2-(4-methoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]acetamide
CID 16889551
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 55749777
4-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638800
4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide
CID 36777770

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide (CID 16889592) is 4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide is COc1cc(C(=O)NCCc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide?
The InChIKey is XSJURXGHGYWPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-28-19-13-17(18(24(26)27)14-20(19)29-2)21(25)22-8-7-15-3-5-16(6-4-15)23-9-11-30-12-10-23/h3-6,13-14H,7-12H2,1-2H3,(H,22,25).
What are the key properties of 4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide?
4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide has a molecular weight of 415.45 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 16889592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).