N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide

C20H23N3O6 — CID 55595517

IUPACN-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCOc1cc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc(OC)c1
InChIInChI=1S/C20H23N3O6/c1-27-16-9-14(10-17(12-16)28-2)13-21-20(24)18-11-15(23(25)26)3-4-19(18)22-5-7-29-8-6-22/h3-4,9-12H,5-8,13H2,1-2H3,(H,21,24)
InChIKeyHCAOOTRTGZXBII-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.38
Rot. Bonds7

About N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 55595517) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID55595517
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCOc1cc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc(OC)c1
InChIInChI=1S/C20H23N3O6/c1-27-16-9-14(10-17(12-16)28-2)13-21-20(24)18-11-15(23(25)26)3-4-19(18)22-5-7-29-8-6-22/h3-4,9-12H,5-8,13H2,1-2H3,(H,21,24)
InChIKeyHCAOOTRTGZXBII-UHFFFAOYSA-N
XLogP2.38
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.38
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-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 7409532
2-morpholin-4-yl-5-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 37266897
2-morpholin-4-yl-5-nitro-N-pentylbenzamide
CID 29196205
N-[[2-(ethoxymethyl)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55600348
N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51956651
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 49391007
N-(4-methoxyphenyl)-2-morpholin-4-yl-5-[(4-nitrobenzoyl)amino]benzamide
CID 2973346
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542086

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 55595517) is N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide is COc1cc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is HCAOOTRTGZXBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-27-16-9-14(10-17(12-16)28-2)13-21-20(24)18-11-15(23(25)26)3-4-19(18)22-5-7-29-8-6-22/h3-4,9-12H,5-8,13H2,1-2H3,(H,21,24).
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 401.42 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 55595517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).