3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide

C21H25N3O5 — CID 17220869

IUPAC3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2N2CCOCC2)c1
InChIInChI=1S/C21H25N3O5/c1-2-3-11-29-18-6-4-5-16(14-18)21(25)22-19-8-7-17(24(26)27)15-20(19)23-9-12-28-13-10-23/h4-8,14-15H,2-3,9-13H2,1H3,(H,22,25)
InChIKeyZMBKMRHSGWEGEW-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.86
Rot. Bonds8

About 3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide

3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide (PubChem CID 17220869) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
PubChem CID17220869
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2N2CCOCC2)c1
InChIInChI=1S/C21H25N3O5/c1-2-3-11-29-18-6-4-5-16(14-18)21(25)22-19-8-7-17(24(26)27)15-20(19)23-9-12-28-13-10-23/h4-8,14-15H,2-3,9-13H2,1H3,(H,22,25)
InChIKeyZMBKMRHSGWEGEW-UHFFFAOYSA-N
XLogP3.86
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220849
N-(2-morpholin-4-yl-4-nitrophenyl)-4-nitrobenzamide
CID 17220893
N-(2-morpholin-4-yl-4-nitrophenyl)-4-propan-2-yloxybenzamide
CID 17220867
3-chloro-4-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220829
4-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
CID 17220890
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220839
N-(3-amino-4-morpholin-4-ylphenyl)-3-propoxybenzamide
CID 28688985
2-(4-ethylphenoxy)-N-(2-morpholin-4-yl-4-nitrophenyl)acetamide
CID 17220959
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
CID 17220891
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3410085
2-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220821
N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide
CID 176659639

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide?
The IUPAC name of 3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide (CID 17220869) is 3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide.
What is the SMILES notation for 3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide?
The canonical SMILES for 3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide is CCCCOc1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2N2CCOCC2)c1.
What is the InChIKey of 3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide?
The InChIKey is ZMBKMRHSGWEGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-2-3-11-29-18-6-4-5-16(14-18)21(25)22-19-8-7-17(24(26)27)15-20(19)23-9-12-28-13-10-23/h4-8,14-15H,2-3,9-13H2,1H3,(H,22,25).
What are the key properties of 3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide?
3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide has a molecular weight of 399.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide is sourced from PubChem (CID 17220869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).