1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one

C21H32N4O — CID 56904603

IUPAC1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1CCC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H32N4O/c1-16-22-3-5-23(16)4-2-20(26)24-6-8-25(9-7-24)21-13-17-10-18(14-21)12-19(11-17)15-21/h3,5,17-19H,2,4,6-15H2,1H3
InChIKeyJWZHNFGDQCAZIP-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.69
Rot. Bonds4

About 1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one

1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (PubChem CID 56904603) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
PubChem CID56904603
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1CCC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H32N4O/c1-16-22-3-5-23(16)4-2-20(26)24-6-8-25(9-7-24)21-13-17-10-18(14-21)12-19(11-17)15-21/h3,5,17-19H,2,4,6-15H2,1H3
InChIKeyJWZHNFGDQCAZIP-UHFFFAOYSA-N
XLogP2.69
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one
CID 95871198
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 90533659
3-(2-methylimidazol-1-yl)-1-[4-[(2S)-1-methylpiperidin-2-yl]piperidin-1-yl]propan-1-one
CID 92632378
3-(2-methylimidazol-1-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 86284577
2-(2-hydroxyethyl)-9-[3-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 86284845
(2R)-1-acetyl-N-methyl-4-[3-(2-methylimidazol-1-yl)propanoyl]piperazine-2-carboxamide
CID 124977893
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484
2-cyclohexyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533668
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 72900277
1-[(5R)-9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 42519327
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533655
3-(2-methylimidazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70709835

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (CID 56904603) is 1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is Cc1nccn1CCC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The InChIKey is JWZHNFGDQCAZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-16-22-3-5-23(16)4-2-20(26)24-6-8-25(9-7-24)21-13-17-10-18(14-21)12-19(11-17)15-21/h3,5,17-19H,2,4,6-15H2,1H3.
What are the key properties of 1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one has a molecular weight of 356.51 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 56904603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).