[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate

C23H32N2O3 — CID 9017817

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N2O3/c1-24(2)20-6-4-16(5-7-20)14-25(3)21(26)15-28-22(27)23-11-17-8-18(12-23)10-19(9-17)13-23/h4-7,17-19H,8-15H2,1-3H3
InChIKeyQRRVIMZOTYTDDK-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.47
Rot. Bonds6

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 9017817) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID9017817
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N2O3/c1-24(2)20-6-4-16(5-7-20)14-25(3)21(26)15-28-22(27)23-11-17-8-18(12-23)10-19(9-17)13-23/h4-7,17-19H,8-15H2,1-3H3
InChIKeyQRRVIMZOTYTDDK-UHFFFAOYSA-N
XLogP3.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate (CID 9017817) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate is CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is QRRVIMZOTYTDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-24(2)20-6-4-16(5-7-20)14-25(3)21(26)15-28-22(27)23-11-17-8-18(12-23)10-19(9-17)13-23/h4-7,17-19H,8-15H2,1-3H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 9017817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).