N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide

C29H46N2O — CID 71583827

IUPACN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide
SMILESCCCCCCCC(=O)N(Cc1ccc(N(CC)CC)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H46N2O/c1-4-7-8-9-10-11-28(32)31(22-23-12-14-27(15-13-23)30(5-2)6-3)29-19-24-16-25(20-29)18-26(17-24)21-29/h12-15,24-26H,4-11,16-22H2,1-3H3
InChIKeyHJBSEVASYPFCIL-UHFFFAOYSA-N
MW438.70 g/mol
LogP7.19
Rot. Bonds12

About N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide

N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide (PubChem CID 71583827) has the molecular formula C29H46N2O and a molecular weight of 438.70 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide
PubChem CID71583827
Molecular FormulaC29H46N2O
Molecular Weight438.70 g/mol
Exact Mass438.36
IUPAC NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide
SMILESCCCCCCCC(=O)N(Cc1ccc(N(CC)CC)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H46N2O/c1-4-7-8-9-10-11-28(32)31(22-23-12-14-27(15-13-23)30(5-2)6-3)29-19-24-16-25(20-29)18-26(17-24)21-29/h12-15,24-26H,4-11,16-22H2,1-3H3
InChIKeyHJBSEVASYPFCIL-UHFFFAOYSA-N
XLogP7.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide?
The IUPAC name of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide (CID 71583827) is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide.
What is the SMILES notation for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide?
The canonical SMILES for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide is CCCCCCCC(=O)N(Cc1ccc(N(CC)CC)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide?
The InChIKey is HJBSEVASYPFCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O/c1-4-7-8-9-10-11-28(32)31(22-23-12-14-27(15-13-23)30(5-2)6-3)29-19-24-16-25(20-29)18-26(17-24)21-29/h12-15,24-26H,4-11,16-22H2,1-3H3.
What are the key properties of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide?
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide has a molecular weight of 438.70 g/mol, XLogP of 7.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]octanamide is sourced from PubChem (CID 71583827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).