4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide

C34H44N4O4 — CID 71527598

IUPAC4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C34H44N4O4/c1-35-33(41)28-8-6-24(7-9-28)23-42-30-5-3-2-4-29(30)22-37-10-12-38(13-11-37)32(40)21-36-31(39)20-34-17-25-14-26(18-34)16-27(15-25)19-34/h2-9,25-27H,10-23H2,1H3,(H,35,41)(H,36,39)
InChIKeyQNZLMDVEEQRIAP-UHFFFAOYSA-N
MW572.75 g/mol
LogP3.99
Rot. Bonds10

About 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide

4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide (PubChem CID 71527598) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide
PubChem CID71527598
Molecular FormulaC34H44N4O4
Molecular Weight572.75 g/mol
Exact Mass572.34
IUPAC Name4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C34H44N4O4/c1-35-33(41)28-8-6-24(7-9-28)23-42-30-5-3-2-4-29(30)22-37-10-12-38(13-11-37)32(40)21-36-31(39)20-34-17-25-14-26(18-34)16-27(15-25)19-34/h2-9,25-27H,10-23H2,1H3,(H,35,41)(H,36,39)
InChIKeyQNZLMDVEEQRIAP-UHFFFAOYSA-N
XLogP3.99
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide (CID 71527598) is 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide is CNC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide?
The InChIKey is QNZLMDVEEQRIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O4/c1-35-33(41)28-8-6-24(7-9-28)23-42-30-5-3-2-4-29(30)22-37-10-12-38(13-11-37)32(40)21-36-31(39)20-34-17-25-14-26(18-34)16-27(15-25)19-34/h2-9,25-27H,10-23H2,1H3,(H,35,41)(H,36,39).
What are the key properties of 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide?
4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide has a molecular weight of 572.75 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]-N-methylbenzamide is sourced from PubChem (CID 71527598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).