N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide

C18H20N2O4 — CID 7816643

IUPACN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc([C@H](C)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C18H20N2O4/c1-12-4-5-15(10-13(12)2)14(3)19-18(21)11-24-17-8-6-16(7-9-17)20(22)23/h4-10,14H,11H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyVVZNCFPCKBLRBO-AWEZNQCLSA-N
MW328.37 g/mol
LogP3.47
Rot. Bonds6

About N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide

N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 7816643) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
PubChem CID7816643
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc([C@H](C)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C18H20N2O4/c1-12-4-5-15(10-13(12)2)14(3)19-18(21)11-24-17-8-6-16(7-9-17)20(22)23/h4-10,14H,11H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyVVZNCFPCKBLRBO-AWEZNQCLSA-N
XLogP3.47
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
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

N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7788075
2-(3,4-difluorophenoxy)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 24608166
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750488
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770587
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678944
2-(3,4-dimethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 4930992
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 8751680
2-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890090
2-(3,4-dimethylphenoxy)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 17326919

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide (CID 7816643) is N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide is Cc1ccc([C@H](C)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is VVZNCFPCKBLRBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-4-5-15(10-13(12)2)14(3)19-18(21)11-24-17-8-6-16(7-9-17)20(22)23/h4-10,14H,11H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide?
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 328.37 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 7816643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).