N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide

C25H33N3O6 — CID 46644047

IUPACN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCOc1ccc(C(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(C)C)cc1OCC
InChIInChI=1S/C25H33N3O6/c1-5-33-22-10-7-18(15-23(22)34-6-2)24(17(3)4)26-25(29)20-16-19(28(30)31)8-9-21(20)27-11-13-32-14-12-27/h7-10,15-17,24H,5-6,11-14H2,1-4H3,(H,26,29)
InChIKeyYOBWUEWSIRJKPB-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.36
Rot. Bonds10

About N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 46644047) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID46644047
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCOc1ccc(C(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(C)C)cc1OCC
InChIInChI=1S/C25H33N3O6/c1-5-33-22-10-7-18(15-23(22)34-6-2)24(17(3)4)26-25(29)20-16-19(28(30)31)8-9-21(20)27-11-13-32-14-12-27/h7-10,15-17,24H,5-6,11-14H2,1-4H3,(H,26,29)
InChIKeyYOBWUEWSIRJKPB-UHFFFAOYSA-N
XLogP4.36
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 19629642
N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51956651
2-morpholin-4-yl-5-nitro-N-(1-propylpiperidin-4-yl)benzamide
CID 78809781
2-morpholin-4-yl-5-nitro-N-pentylbenzamide
CID 29196205
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-morpholin-4-yl-5-nitrobenzohydrazide
CID 55342004
2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 37266897
N-[[2-(ethoxymethyl)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55600348
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylbenzamide
CID 46649898
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
CID 3257110

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 46644047) is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide is CCOc1ccc(C(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(C)C)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is YOBWUEWSIRJKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-5-33-22-10-7-18(15-23(22)34-6-2)24(17(3)4)26-25(29)20-16-19(28(30)31)8-9-21(20)27-11-13-32-14-12-27/h7-10,15-17,24H,5-6,11-14H2,1-4H3,(H,26,29).
What are the key properties of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 471.55 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 46644047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).