N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide

C22H27N3O6 — CID 51956651

IUPACN-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCOc1cc(C)c([C@@H](C)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OC
InChIInChI=1S/C22H27N3O6/c1-14-11-20(29-3)21(30-4)13-17(14)15(2)23-22(26)18-12-16(25(27)28)5-6-19(18)24-7-9-31-10-8-24/h5-6,11-13,15H,7-10H2,1-4H3,(H,23,26)/t15-/m1/s1
InChIKeyHPERXAWMQGBLMT-OAHLLOKOSA-N
MW429.47 g/mol
LogP3.25
Rot. Bonds7

About N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 51956651) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID51956651
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC NameN-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCOc1cc(C)c([C@@H](C)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OC
InChIInChI=1S/C22H27N3O6/c1-14-11-20(29-3)21(30-4)13-17(14)15(2)23-22(26)18-12-16(25(27)28)5-6-19(18)24-7-9-31-10-8-24/h5-6,11-13,15H,7-10H2,1-4H3,(H,23,26)/t15-/m1/s1
InChIKeyHPERXAWMQGBLMT-OAHLLOKOSA-N
XLogP3.25
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.25
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-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55595517
N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide
CID 51956598
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 46644047
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298951
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-morpholin-4-yl-5-nitrobenzohydrazide
CID 55342004
2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23097995
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-morpholin-4-ylbenzamide
CID 133186522
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 51956651) is N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide is COc1cc(C)c([C@@H](C)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OC.
What is the InChIKey of N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is HPERXAWMQGBLMT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-14-11-20(29-3)21(30-4)13-17(14)15(2)23-22(26)18-12-16(25(27)28)5-6-19(18)24-7-9-31-10-8-24/h5-6,11-13,15H,7-10H2,1-4H3,(H,23,26)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 429.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 51956651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).