N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide

C21H25N3O4 — CID 19629642

IUPACN-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCC(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O4/c1-3-15(2)16-4-6-17(7-5-16)22-21(25)19-14-18(24(26)27)8-9-20(19)23-10-12-28-13-11-23/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25)
InChIKeyMUNIXKNBCUYQHB-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.20
Rot. Bonds6

About N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide

N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 19629642) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID19629642
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCC(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O4/c1-3-15(2)16-4-6-17(7-5-16)22-21(25)19-14-18(24(26)27)8-9-20(19)23-10-12-28-13-11-23/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25)
InChIKeyMUNIXKNBCUYQHB-UHFFFAOYSA-N
XLogP4.20
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23100233
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 46644047
N-[3-(methylcarbamoyl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 18084314
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
2-morpholin-4-yl-5-nitro-N-pentylbenzamide
CID 29196205
N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 31036555
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852
N-(4-methoxyphenyl)-2-morpholin-4-yl-5-[(4-nitrobenzoyl)amino]benzamide
CID 2973346

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide (CID 19629642) is N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide is CCC(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is MUNIXKNBCUYQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-15(2)16-4-6-17(7-5-16)22-21(25)19-14-18(24(26)27)8-9-20(19)23-10-12-28-13-11-23/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25).
What are the key properties of N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 383.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 19629642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).