[2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone

C23H31NO — CID 71128931

IUPAC[2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone
SMILESCCc1ccc(C2(C(=O)N3CCCC3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C23H31NO/c1-2-16-5-7-19(8-6-16)23(22(25)24-9-3-4-10-24)20-12-17-11-18(14-20)15-21(23)13-17/h5-8,17-18,20-21H,2-4,9-15H2,1H3
InChIKeyQPEOPPQJNCZXBW-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.57
Rot. Bonds3

About [2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone

[2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone (PubChem CID 71128931) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone
PubChem CID71128931
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name[2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone
SMILESCCc1ccc(C2(C(=O)N3CCCC3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C23H31NO/c1-2-16-5-7-19(8-6-16)23(22(25)24-9-3-4-10-24)20-12-17-11-18(14-20)15-21(23)13-17/h5-8,17-18,20-21H,2-4,9-15H2,1H3
InChIKeyQPEOPPQJNCZXBW-UHFFFAOYSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 2957139
S-[(4-ethylphenyl)methyl] azepane-1-carbothioate
CID 21429864
(4-ethylphenyl) adamantane-2-carboxylate
CID 140653905
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
2-chloro-2-(4-ethylphenyl)-1-piperidin-1-ylethanone
CID 62224274
2-(4-ethylanilino)-1-piperidin-1-ylethanone
CID 28583235
1-[1-(4-ethylphenyl)cyclopentyl]ethanone
CID 82284998
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 55591893
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
1-(4-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219356

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone (CID 71128931) is [2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone is CCc1ccc(C2(C(=O)N3CCCC3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone?
The InChIKey is QPEOPPQJNCZXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-2-16-5-7-19(8-6-16)23(22(25)24-9-3-4-10-24)20-12-17-11-18(14-20)15-21(23)13-17/h5-8,17-18,20-21H,2-4,9-15H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone?
[2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone has a molecular weight of 337.51 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-adamantyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 71128931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).