N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide

C21H33N3O2 — CID 98365788

IUPACN-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)NCCOC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cn1
InChIInChI=1S/C21H33N3O2/c1-19-8-17-9-20(2,13-19)15-21(10-17,14-19)26-7-6-22-18(25)5-4-16-11-23-24(3)12-16/h11-12,17H,4-10,13-15H2,1-3H3,(H,22,25)/t17?,19-,20-,21?/m0/s1
InChIKeyNBJBYCBUCKPTJF-WWFYLNGCSA-N
MW359.51 g/mol
LogP3.23
Rot. Bonds7

About N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide

N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 98365788) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID98365788
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)NCCOC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cn1
InChIInChI=1S/C21H33N3O2/c1-19-8-17-9-20(2,13-19)15-21(10-17,14-19)26-7-6-22-18(25)5-4-16-11-23-24(3)12-16/h11-12,17H,4-10,13-15H2,1-3H3,(H,22,25)/t17?,19-,20-,21?/m0/s1
InChIKeyNBJBYCBUCKPTJF-WWFYLNGCSA-N
XLogP3.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide (CID 98365788) is N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(CCC(=O)NCCOC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cn1.
What is the InChIKey of N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is NBJBYCBUCKPTJF-WWFYLNGCSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-19-8-17-9-20(2,13-19)15-21(10-17,14-19)26-7-6-22-18(25)5-4-16-11-23-24(3)12-16/h11-12,17H,4-10,13-15H2,1-3H3,(H,22,25)/t17?,19-,20-,21?/m0/s1.
What are the key properties of N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide?
N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 359.51 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,5S)-3,5-dimethyl-1-adamantyl]oxy]ethyl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 98365788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).