N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide

C18H20N2O4 — CID 32629259

IUPACN-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide
SMILESCOc1ccccc1[C@H](C)N(C)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-12-8-7-10-15(17(12)20(22)23)18(21)19(3)13(2)14-9-5-6-11-16(14)24-4/h5-11,13H,1-4H3/t13-/m0/s1
InChIKeyGAYOYYPUSJEKIT-ZDUSSCGKSA-N
MW328.37 g/mol
LogP3.75
Rot. Bonds5

About N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide

N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide (PubChem CID 32629259) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide
PubChem CID32629259
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide
SMILESCOc1ccccc1[C@H](C)N(C)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-12-8-7-10-15(17(12)20(22)23)18(21)19(3)13(2)14-9-5-6-11-16(14)24-4/h5-11,13H,1-4H3/t13-/m0/s1
InChIKeyGAYOYYPUSJEKIT-ZDUSSCGKSA-N
XLogP3.75
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide
CID 55588364
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-methyl-2-nitrobenzamide
CID 55369445
2-chloro-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 75806999
(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
CID 8778392
2-iodo-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 55593721
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
CID 80671007
N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 60736732
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95571609
2,5-dimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 74627130
2-hydroxy-N-[1-(2-hydroxyphenyl)ethyl]-N,3-dimethylbenzamide
CID 61044662
N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide (CID 32629259) is N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide is COc1ccccc1[C@H](C)N(C)C(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide?
The InChIKey is GAYOYYPUSJEKIT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-8-7-10-15(17(12)20(22)23)18(21)19(3)13(2)14-9-5-6-11-16(14)24-4/h5-11,13H,1-4H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide?
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide has a molecular weight of 328.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide is sourced from PubChem (CID 32629259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).