N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide

C23H40N4O2 — CID 71519494

IUPACN-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H40N4O2/c1-22(2,3)21(29)24-4-5-26-6-8-27(9-7-26)16-20(28)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h17-19H,4-16H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyPDNQCDOBFYYPIZ-UHFFFAOYSA-N
MW404.60 g/mol
LogP1.85
Rot. Bonds6

About N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide

N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide (PubChem CID 71519494) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide
PubChem CID71519494
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC NameN-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H40N4O2/c1-22(2,3)21(29)24-4-5-26-6-8-27(9-7-26)16-20(28)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h17-19H,4-16H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyPDNQCDOBFYYPIZ-UHFFFAOYSA-N
XLogP1.85
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide (CID 71519494) is N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide?
The InChIKey is PDNQCDOBFYYPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-22(2,3)21(29)24-4-5-26-6-8-27(9-7-26)16-20(28)25-23-13-17-10-18(14-23)12-19(11-17)15-23/h17-19H,4-16H2,1-3H3,(H,24,29)(H,25,28).
What are the key properties of N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide?
N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide has a molecular weight of 404.60 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(1-adamantylamino)-2-oxoethyl]piperazin-1-yl]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 71519494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).