N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide

C20H32N2O4 — CID 11512167

IUPAC—
SMILESNCCNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H32N2O4/c21-5-6-22-18(23)12-13-1-3-19(4-2-13)24-20(26-25-19)16-8-14-7-15(10-16)11-17(20)9-14/h13-17H,1-12,21H2,(H,22,23)
InChIKeyOLDZASWGXMQRLP-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.47
Rot. Bonds4

About N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide

N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide (PubChem CID 11512167) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol.

Molecular Properties

Compound NameN-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide
PubChem CID11512167
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name—
SMILESNCCNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H32N2O4/c21-5-6-22-18(23)12-13-1-3-19(4-2-13)24-20(26-25-19)16-8-14-7-15(10-16)11-17(20)9-14/h13-17H,1-12,21H2,(H,22,23)
InChIKeyOLDZASWGXMQRLP-UHFFFAOYSA-N
XLogP2.47
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide?
The IUPAC name of N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide (CID 11512167) is not available.
What is the SMILES notation for N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide?
The canonical SMILES for N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide is NCCNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide?
The InChIKey is OLDZASWGXMQRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c21-5-6-22-18(23)12-13-1-3-19(4-2-13)24-20(26-25-19)16-8-14-7-15(10-16)11-17(20)9-14/h13-17H,1-12,21H2,(H,22,23).
What are the key properties of N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide?
N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide has a molecular weight of 364.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-Aminoethyl)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)acetamide is sourced from PubChem (CID 11512167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).