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

C23H31NO4 — CID 8009776

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
SMILESCCOc1cc(C=O)ccc1OCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO4/c1-3-27-21-9-16(13-25)4-5-20(21)28-14-22(26)24-15(2)23-10-17-6-18(11-23)8-19(7-17)12-23/h4-5,9,13,15,17-19H,3,6-8,10-12,14H2,1-2H3,(H,24,26)/t15-,17?,18?,19?,23?/m1/s1
InChIKeyCVXUXKPNAJKYRE-MBAYWBQQSA-N
MW385.50 g/mol
LogP4.00
Rot. Bonds8

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

N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide (PubChem CID 8009776) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
PubChem CID8009776
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
SMILESCCOc1cc(C=O)ccc1OCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO4/c1-3-27-21-9-16(13-25)4-5-20(21)28-14-22(26)24-15(2)23-10-17-6-18(11-23)8-19(7-17)12-23/h4-5,9,13,15,17-19H,3,6-8,10-12,14H2,1-2H3,(H,24,26)/t15-,17?,18?,19?,23?/m1/s1
InChIKeyCVXUXKPNAJKYRE-MBAYWBQQSA-N
XLogP4.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741
N-[(1S)-1-cyclopropylethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 9201186
2-(2-ethoxy-4-formylphenoxy)-N-ethylacetamide
CID 2110936
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 8009356
N-(1-adamantyl)-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 7611574
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
N-[2,6-di(propan-2-yl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 8009706
2-(2-acetamidophenoxy)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7867259
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7929636
2-(2-ethoxy-4-formylphenoxy)-N-phenylacetamide
CID 844203
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7922692
2-[[2-(2-ethoxy-4-formylphenoxy)acetyl]amino]-N-ethylacetamide
CID 9201164

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide (CID 8009776) is N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide is CCOc1cc(C=O)ccc1OCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide?
The InChIKey is CVXUXKPNAJKYRE-MBAYWBQQSA-N. The full InChI is InChI=1S/C23H31NO4/c1-3-27-21-9-16(13-25)4-5-20(21)28-14-22(26)24-15(2)23-10-17-6-18(11-23)8-19(7-17)12-23/h4-5,9,13,15,17-19H,3,6-8,10-12,14H2,1-2H3,(H,24,26)/t15-,17?,18?,19?,23?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-ethoxy-4-formylphenoxy)acetamide has a molecular weight of 385.50 g/mol, XLogP of 4.00, 8 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-(2-ethoxy-4-formylphenoxy)acetamide is sourced from PubChem (CID 8009776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).