N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide

C21H29NO3 — CID 59684649

IUPACN-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(OC(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1
InChIInChI=1S/C21H29NO3/c1-13-5-4-6-17(7-13)25-20(2,3)19(23)22-18-15-8-14-9-16(18)12-21(24,10-14)11-15/h4-7,14-16,18,24H,8-12H2,1-3H3,(H,22,23)/t14?,15-,16+,18?,21?
InChIKeyKCVOFVCRBVJBKF-HTKCDMBSSA-N
MW343.47 g/mol
LogP3.21
Rot. Bonds4

About N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide

N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide (PubChem CID 59684649) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide
PubChem CID59684649
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC NameN-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(OC(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1
InChIInChI=1S/C21H29NO3/c1-13-5-4-6-17(7-13)25-20(2,3)19(23)22-18-15-8-14-9-16(18)12-21(24,10-14)11-15/h4-7,14-16,18,24H,8-12H2,1-3H3,(H,22,23)/t14?,15-,16+,18?,21?
InChIKeyKCVOFVCRBVJBKF-HTKCDMBSSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide?
The IUPAC name of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide (CID 59684649) is N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide.
What is the SMILES notation for N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide?
The canonical SMILES for N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide is Cc1cccc(OC(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1.
What is the InChIKey of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide?
The InChIKey is KCVOFVCRBVJBKF-HTKCDMBSSA-N. The full InChI is InChI=1S/C21H29NO3/c1-13-5-4-6-17(7-13)25-20(2,3)19(23)22-18-15-8-14-9-16(18)12-21(24,10-14)11-15/h4-7,14-16,18,24H,8-12H2,1-3H3,(H,22,23)/t14?,15-,16+,18?,21?.
What are the key properties of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide?
N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide has a molecular weight of 343.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide is sourced from PubChem (CID 59684649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).