N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide

C17H18N2O4 — CID 99701429

IUPACN-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(CC(=O)N[C@H](CO)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-12-14(8-5-9-16(12)19(22)23)10-17(21)18-15(11-20)13-6-3-2-4-7-13/h2-9,15,20H,10-11H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyDGWBYIBBZNCVFD-OAHLLOKOSA-N
MW314.34 g/mol
LogP2.30
Rot. Bonds6

About N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide

N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 99701429) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide
PubChem CID99701429
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(CC(=O)N[C@H](CO)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-12-14(8-5-9-16(12)19(22)23)10-17(21)18-15(11-20)13-6-3-2-4-7-13/h2-9,15,20H,10-11H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyDGWBYIBBZNCVFD-OAHLLOKOSA-N
XLogP2.30
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
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

methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate
CID 40856389
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol
CID 43509086
N-(1-hydroxypropan-2-yl)-2-(2-nitrophenyl)acetamide
CID 43418816
N-(2-hydroxy-1-phenylethyl)-2-(4-methylphenyl)acetamide
CID 63184520
2-[2-(aminomethyl)phenyl]-N-(2-hydroxy-1-phenylethyl)acetamide
CID 81312733
2-(2-nitrophenyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 42948492
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(3-methylphenyl)acetamide
CID 103945384
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
N-[1-(4-methoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 51187449
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
CID 110001808

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide (CID 99701429) is N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide is Cc1c(CC(=O)N[C@H](CO)c2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is DGWBYIBBZNCVFD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-14(8-5-9-16(12)19(22)23)10-17(21)18-15(11-20)13-6-3-2-4-7-13/h2-9,15,20H,10-11H2,1H3,(H,18,21)/t15-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide?
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 314.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 99701429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).