N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide

C20H26N2O4 — CID 7502158

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
SMILESC[C@@H](NC(=O)COc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O4/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)21-19(23)12-26-18-4-2-17(3-5-18)22(24)25/h2-5,13-16H,6-12H2,1H3,(H,21,23)/t13-,14?,15?,16?,20?/m1/s1
InChIKeyCDMURHYFJWKXTO-XXWNAHEMSA-N
MW358.44 g/mol
LogP3.69
Rot. Bonds6

About N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 7502158) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
PubChem CID7502158
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
SMILESC[C@@H](NC(=O)COc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O4/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)21-19(23)12-26-18-4-2-17(3-5-18)22(24)25/h2-5,13-16H,6-12H2,1H3,(H,21,23)/t13-,14?,15?,16?,20?/m1/s1
InChIKeyCDMURHYFJWKXTO-XXWNAHEMSA-N
XLogP3.69
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.69
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-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7929636
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7922692
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
4-[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethoxy]benzamide
CID 7931345
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7695372
N-(1-adamantyl)-2-(4-nitrophenoxy)acetamide
CID 4212692
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
N-(1-adamantylmethyl)-2-(4-nitrophenoxy)acetamide
CID 7502123
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7471523
N-(2-methyl-4-oxopentan-3-yl)-2-(4-nitrophenoxy)acetamide
CID 60708304
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684676
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide (CID 7502158) is N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide is C[C@@H](NC(=O)COc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is CDMURHYFJWKXTO-XXWNAHEMSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)21-19(23)12-26-18-4-2-17(3-5-18)22(24)25/h2-5,13-16H,6-12H2,1H3,(H,21,23)/t13-,14?,15?,16?,20?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 358.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 7502158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).