N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide

C28H43N3O2 — CID 3753134

IUPACN-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H43N3O2/c32-25(27-13-19-7-20(14-27)9-21(8-19)15-27)29-1-2-30-3-5-31(6-4-30)26(33)28-16-22-10-23(17-28)12-24(11-22)18-28/h19-24H,1-18H2,(H,29,32)
InChIKeyXVRONJKTMHDOEC-UHFFFAOYSA-N
MW453.67 g/mol
LogP3.68
Rot. Bonds5

About N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide

N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide (PubChem CID 3753134) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
PubChem CID3753134
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC NameN-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H43N3O2/c32-25(27-13-19-7-20(14-27)9-21(8-19)15-27)29-1-2-30-3-5-31(6-4-30)26(33)28-16-22-10-23(17-28)12-24(11-22)18-28/h19-24H,1-18H2,(H,29,32)
InChIKeyXVRONJKTMHDOEC-UHFFFAOYSA-N
XLogP3.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide (CID 3753134) is N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide is O=C(NCCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
The InChIKey is XVRONJKTMHDOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O2/c32-25(27-13-19-7-20(14-27)9-21(8-19)15-27)29-1-2-30-3-5-31(6-4-30)26(33)28-16-22-10-23(17-28)12-24(11-22)18-28/h19-24H,1-18H2,(H,29,32).
What are the key properties of N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 453.67 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 3753134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).