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

C21H32N4O — CID 95871198

IUPAC(2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1[C@H](C)C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H32N4O/c1-15(25-4-3-22-16(25)2)20(26)23-5-7-24(8-6-23)21-12-17-9-18(13-21)11-19(10-17)14-21/h3-4,15,17-19H,5-14H2,1-2H3/t15-,17?,18?,19?,21?/m1/s1
InChIKeyINUVUGGHXYCQCD-OQNUJHGRSA-N
MW356.51 g/mol
LogP2.87
Rot. Bonds3

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

(2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one (PubChem CID 95871198) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is (2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one
PubChem CID95871198
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name(2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1[C@H](C)C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H32N4O/c1-15(25-4-3-22-16(25)2)20(26)23-5-7-24(8-6-23)21-12-17-9-18(13-21)11-19(10-17)14-21/h3-4,15,17-19H,5-14H2,1-2H3/t15-,17?,18?,19?,21?/m1/s1
InChIKeyINUVUGGHXYCQCD-OQNUJHGRSA-N
XLogP2.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 56904603
2-(2-methylimidazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 63811149
(2R)-2-(2-methylimidazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propan-1-one
CID 126445384
2-cyclopropyl-9-[(2R)-2-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97152093
1-[(2R)-2-(2-methylimidazol-1-yl)propanoyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 95870233
(2R)-2-(2-methylimidazol-1-yl)-1-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 126441847
4-methyl-9-[(2R)-2-(2-methylimidazol-1-yl)propanoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 126450488
1'-[(2R)-2-(2-methylimidazol-1-yl)propanoyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 97149961
[4-(1-adamantyl)piperazin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 56904026
2-(3-methoxypropyl)-9-[2-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72934308
[4-(1-adamantyl)piperazin-1-yl]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone
CID 56908974
2-(2-methylimidazol-1-yl)-N-propan-2-ylpropanamide
CID 63810179

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one?
The IUPAC name of (2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one (CID 95871198) is (2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one is Cc1nccn1[C@H](C)C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of (2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one?
The InChIKey is INUVUGGHXYCQCD-OQNUJHGRSA-N. The full InChI is InChI=1S/C21H32N4O/c1-15(25-4-3-22-16(25)2)20(26)23-5-7-24(8-6-23)21-12-17-9-18(13-21)11-19(10-17)14-21/h3-4,15,17-19H,5-14H2,1-2H3/t15-,17?,18?,19?,21?/m1/s1.
What are the key properties of (2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one?
(2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one has a molecular weight of 356.51 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1-adamantyl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 95871198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).