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

C21H30N2O2 — CID 59684601

IUPACN-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide
SMILESCc1ccccc1OC(C)(C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(N)(C3)C2
InChIInChI=1S/C21H30N2O2/c1-13-6-4-5-7-17(13)25-20(2,3)19(24)23-18-15-8-14-9-16(18)12-21(22,10-14)11-15/h4-7,14-16,18H,8-12,22H2,1-3H3,(H,23,24)/t14?,15-,16+,18?,21?
InChIKeyABINKVWUTIGYLM-HTKCDMBSSA-N
MW342.48 g/mol
LogP3.17
Rot. Bonds4

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

N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide (PubChem CID 59684601) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide
PubChem CID59684601
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC NameN-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide
SMILESCc1ccccc1OC(C)(C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(N)(C3)C2
InChIInChI=1S/C21H30N2O2/c1-13-6-4-5-7-17(13)25-20(2,3)19(24)23-18-15-8-14-9-16(18)12-21(22,10-14)11-15/h4-7,14-16,18H,8-12,22H2,1-3H3,(H,23,24)/t14?,15-,16+,18?,21?
InChIKeyABINKVWUTIGYLM-HTKCDMBSSA-N
XLogP3.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide?
The IUPAC name of N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide (CID 59684601) is N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide.
What is the SMILES notation for N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide?
The canonical SMILES for N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide is Cc1ccccc1OC(C)(C)C(=O)NC1[C@@H]2CC3C[C@H]1CC(N)(C3)C2.
What is the InChIKey of N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide?
The InChIKey is ABINKVWUTIGYLM-HTKCDMBSSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-13-6-4-5-7-17(13)25-20(2,3)19(24)23-18-15-8-14-9-16(18)12-21(22,10-14)11-15/h4-7,14-16,18H,8-12,22H2,1-3H3,(H,23,24)/t14?,15-,16+,18?,21?.
What are the key properties of N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide?
N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide has a molecular weight of 342.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide is sourced from PubChem (CID 59684601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).