1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

C27H38N2O3 — CID 108536065

IUPAC1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H38N2O3/c1-18(2)23-4-6-24(7-5-23)32-19(3)25(30)28-8-10-29(11-9-28)26(31)27-15-20-12-21(16-27)14-22(13-20)17-27/h4-7,18-22H,8-17H2,1-3H3
InChIKeyKFPNOUZXTYSWFW-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.46
Rot. Bonds5

About 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (PubChem CID 108536065) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
PubChem CID108536065
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C27H38N2O3/c1-18(2)23-4-6-24(7-5-23)32-19(3)25(30)28-8-10-29(11-9-28)26(31)27-15-20-12-21(16-27)14-22(13-20)17-27/h4-7,18-22H,8-17H2,1-3H3
InChIKeyKFPNOUZXTYSWFW-UHFFFAOYSA-N
XLogP4.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one with MolForge

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Related Compounds

(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546843
2-ethyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]butan-1-one
CID 108536039
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108533738
N,N-dimethyl-4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazine-1-sulfonamide
CID 108568945
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536062
2,3,4-trifluoro-N-[1-[2-(4-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]benzamide
CID 108556788
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534785
(2S)-2-(4-propan-2-ylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42562844
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one
CID 108570247

Frequently Asked Questions

What is the IUPAC name of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (CID 108536065) is 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one is CC(Oc1ccc(C(C)C)cc1)C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The InChIKey is KFPNOUZXTYSWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-18(2)23-4-6-24(7-5-23)32-19(3)25(30)28-8-10-29(11-9-28)26(31)27-15-20-12-21(16-27)14-22(13-20)17-27/h4-7,18-22H,8-17H2,1-3H3.
What are the key properties of 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one has a molecular weight of 438.61 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 108536065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).