[4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone

C23H32N2O3 — CID 6468657

IUPAC[4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1OC
InChIInChI=1S/C23H32N2O3/c1-27-20-5-3-4-19(21(20)28-2)22(26)24-6-8-25(9-7-24)23-13-16-10-17(14-23)12-18(11-16)15-23/h3-5,16-18H,6-15H2,1-2H3
InChIKeyPHJQTUIIUPVRDE-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.43
Rot. Bonds4

About [4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone

[4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone (PubChem CID 6468657) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
PubChem CID6468657
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name[4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1OC
InChIInChI=1S/C23H32N2O3/c1-27-20-5-3-4-19(21(20)28-2)22(26)24-6-8-25(9-7-24)23-13-16-10-17(14-23)12-18(11-16)15-23/h3-5,16-18H,6-15H2,1-2H3
InChIKeyPHJQTUIIUPVRDE-UHFFFAOYSA-N
XLogP3.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-adamantyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 6466089
3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 3238543
CID 163403651
CID 163403651
1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433253
(2,3-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647989
[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethanone
CID 166231617
1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
CID 60707925
(2,3-dimethoxyphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 90537355
3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 75468323
(3R)-3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 97319570
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 43982081
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone (CID 6468657) is [4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1OC.
What is the InChIKey of [4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The InChIKey is PHJQTUIIUPVRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-27-20-5-3-4-19(21(20)28-2)22(26)24-6-8-25(9-7-24)23-13-16-10-17(14-23)12-18(11-16)15-23/h3-5,16-18H,6-15H2,1-2H3.
What are the key properties of [4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone?
[4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone has a molecular weight of 384.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 6468657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).