(2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide

C28H35NO2 — CID 99948868

IUPAC(2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
SMILESCC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H35NO2/c1-18(2)25-6-4-5-7-26(25)31-19(3)27(30)29-24-10-8-23(9-11-24)28-15-20-12-21(16-28)14-22(13-20)17-28/h4-11,18-22H,12-17H2,1-3H3,(H,29,30)/t19-,20?,21?,22?,28?/m0/s1
InChIKeyFLUZTGGPGKCJSR-ZBBKGZSWSA-N
MW417.59 g/mol
LogP6.68
Rot. Bonds6

About (2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide

(2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide (PubChem CID 99948868) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is (2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
PubChem CID99948868
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name(2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
SMILESCC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H35NO2/c1-18(2)25-6-4-5-7-26(25)31-19(3)27(30)29-24-10-8-23(9-11-24)28-15-20-12-21(16-28)14-22(13-20)17-28/h4-11,18-22H,12-17H2,1-3H3,(H,29,30)/t19-,20?,21?,22?,28?/m0/s1
InChIKeyFLUZTGGPGKCJSR-ZBBKGZSWSA-N
XLogP6.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 132947601
N-(4-propan-2-yloxyphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43907362
(2S)-N-(4-ethylphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 38017067
N-[4-(1-adamantyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133201667
(2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100505519
(2R)-2-(2-propan-2-ylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 28636193
(2S)-2-(2-propan-2-ylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 28636194
ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 94018798
(2S)-N-[4-(1-adamantyl)phenyl]-2-naphthalen-2-yloxybutanamide
CID 28580164
(2R)-N-(4-phenylmethoxyphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 92681869
N-[4-(phenylsulfamoyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 43915337
(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 92681030

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide?
The IUPAC name of (2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide (CID 99948868) is (2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide is CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide?
The InChIKey is FLUZTGGPGKCJSR-ZBBKGZSWSA-N. The full InChI is InChI=1S/C28H35NO2/c1-18(2)25-6-4-5-7-26(25)31-19(3)27(30)29-24-10-8-23(9-11-24)28-15-20-12-21(16-28)14-22(13-20)17-28/h4-11,18-22H,12-17H2,1-3H3,(H,29,30)/t19-,20?,21?,22?,28?/m0/s1.
What are the key properties of (2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide?
(2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide has a molecular weight of 417.59 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 99948868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).