2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid

C27H44N2O6 — CID 167614189

IUPAC2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid
SMILESCC(C)(N)CNC(=O)CC1CCC(C)(OC2C3CC4CC(C3)CC2C4)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H40N2O2.C4H4O4/c1-22(2,24)14-25-20(26)13-15-4-6-23(3,7-5-15)27-21-18-9-16-8-17(11-18)12-19(21)10-16;5-3(6)1-2-4(7)8/h15-19,21H,4-14,24H2,1-3H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCGQSJCUEXYICKX-BTJKTKAUSA-N
MW492.66 g/mol
LogP3.73
Rot. Bonds8

About 2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid

2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid (PubChem CID 167614189) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid
PubChem CID167614189
Molecular FormulaC27H44N2O6
Molecular Weight492.66 g/mol
Exact Mass492.32
IUPAC Name2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid
SMILESCC(C)(N)CNC(=O)CC1CCC(C)(OC2C3CC4CC(C3)CC2C4)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H40N2O2.C4H4O4/c1-22(2,24)14-25-20(26)13-15-4-6-23(3,7-5-15)27-21-18-9-16-8-17(11-18)12-19(21)10-16;5-3(6)1-2-4(7)8/h15-19,21H,4-14,24H2,1-3H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCGQSJCUEXYICKX-BTJKTKAUSA-N
XLogP3.73
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid?
The IUPAC name of 2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid (CID 167614189) is 2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid is CC(C)(N)CNC(=O)CC1CCC(C)(OC2C3CC4CC(C3)CC2C4)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid?
The InChIKey is CGQSJCUEXYICKX-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H40N2O2.C4H4O4/c1-22(2,24)14-25-20(26)13-15-4-6-23(3,7-5-15)27-21-18-9-16-8-17(11-18)12-19(21)10-16;5-3(6)1-2-4(7)8/h15-19,21H,4-14,24H2,1-3H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid?
2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid has a molecular weight of 492.66 g/mol, XLogP of 3.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-adamantyloxy)-4-methylcyclohexyl]-N-(2-amino-2-methylpropyl)acetamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 167614189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).