1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone

C23H32N2O — CID 110657845

IUPAC1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1Cc1ccccc1
InChIInChI=1S/C23H32N2O/c1-17-15-25(8-7-24(17)16-18-5-3-2-4-6-18)22(26)23-12-19-9-20(13-23)11-21(10-19)14-23/h2-6,17,19-21H,7-16H2,1H3
InChIKeyHTJBGDPYOSPTSH-UHFFFAOYSA-N
MW352.52 g/mol
LogP3.94
Rot. Bonds3

About 1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone

1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone (PubChem CID 110657845) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone
PubChem CID110657845
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1Cc1ccccc1
InChIInChI=1S/C23H32N2O/c1-17-15-25(8-7-24(17)16-18-5-3-2-4-6-18)22(26)23-12-19-9-20(13-23)11-21(10-19)14-23/h2-6,17,19-21H,7-16H2,1H3
InChIKeyHTJBGDPYOSPTSH-UHFFFAOYSA-N
XLogP3.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one
CID 68996989
1-adamantyl-[(3R)-3-methyl-4-pyrimidin-4-ylpiperazin-1-yl]methanone
CID 71682962
(4-benzyl-3-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 110657781
2-[(2R)-4-(adamantane-1-carbonyl)-2-methylpiperazin-1-yl]benzonitrile
CID 71683123
1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110657807
(1-benzyl-4-methylpiperidin-4-yl)-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]methanone
CID 136530287
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2-phenylacetamide
CID 108551322
(4-benzyl-3-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110657793
5-(4-benzyl-3-methylpiperazine-1-carbonyl)-3-methyl-1H-imidazol-2-one
CID 138036096

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone?
The IUPAC name of 1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone (CID 110657845) is 1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone?
The canonical SMILES for 1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1Cc1ccccc1.
What is the InChIKey of 1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone?
The InChIKey is HTJBGDPYOSPTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O/c1-17-15-25(8-7-24(17)16-18-5-3-2-4-6-18)22(26)23-12-19-9-20(13-23)11-21(10-19)14-23/h2-6,17,19-21H,7-16H2,1H3.
What are the key properties of 1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone?
1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone has a molecular weight of 352.52 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(4-benzyl-3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 110657845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).