N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide

C21H24N2O5 — CID 8641009

IUPACN-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide
SMILESCCc1ccc([C@H](NC(=O)COc2ccc(C=O)cc2[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-4-15-5-8-17(9-6-15)21(14(2)3)22-20(25)13-28-19-10-7-16(12-24)11-18(19)23(26)27/h5-12,14,21H,4,13H2,1-3H3,(H,22,25)/t21-/m1/s1
InChIKeyGIFCXTIVJBAESY-OAQYLSRUSA-N
MW384.43 g/mol
LogP3.86
Rot. Bonds9

About N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide

N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide (PubChem CID 8641009) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide
PubChem CID8641009
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide
SMILESCCc1ccc([C@H](NC(=O)COc2ccc(C=O)cc2[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-4-15-5-8-17(9-6-15)21(14(2)3)22-20(25)13-28-19-10-7-16(12-24)11-18(19)23(26)27/h5-12,14,21H,4,13H2,1-3H3,(H,22,25)/t21-/m1/s1
InChIKeyGIFCXTIVJBAESY-OAQYLSRUSA-N
XLogP3.86
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8951264
N-[(1R)-1-cyclopropylethyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8640967
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019783
N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide
CID 40691331
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8640953
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
N-[1-(4-ethylphenyl)-2-methylpropyl]-2-(2-hydroxyphenoxy)acetamide
CID 78810754
2-(4-formyl-2-nitrophenoxy)-N-hexylacetamide
CID 8641057
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
N-[1-(4-ethylphenyl)-2-methylpropyl]-2-(2-fluorophenoxy)acetamide
CID 18268544
2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
CID 43319790
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338347

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide?
The IUPAC name of N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide (CID 8641009) is N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide is CCc1ccc([C@H](NC(=O)COc2ccc(C=O)cc2[N+](=O)[O-])C(C)C)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide?
The InChIKey is GIFCXTIVJBAESY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-15-5-8-17(9-6-15)21(14(2)3)22-20(25)13-28-19-10-7-16(12-24)11-18(19)23(26)27/h5-12,14,21H,4,13H2,1-3H3,(H,22,25)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide?
N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide has a molecular weight of 384.43 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide is sourced from PubChem (CID 8641009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).