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

C28H42N2O — CID 71583715

IUPACN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)C2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H42N2O/c1-3-29(4-2)26-12-10-21(11-13-26)20-30(27(31)25-8-6-5-7-9-25)28-17-22-14-23(18-28)16-24(15-22)19-28/h10-13,22-25H,3-9,14-20H2,1-2H3
InChIKeyKWDXOIZSYUMTSI-UHFFFAOYSA-N
MW422.66 g/mol
LogP6.41
Rot. Bonds7

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

N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide (PubChem CID 71583715) has the molecular formula C28H42N2O and a molecular weight of 422.66 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide
PubChem CID71583715
Molecular FormulaC28H42N2O
Molecular Weight422.66 g/mol
Exact Mass422.33
IUPAC NameN-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide
SMILESCCN(CC)c1ccc(CN(C(=O)C2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H42N2O/c1-3-29(4-2)26-12-10-21(11-13-26)20-30(27(31)25-8-6-5-7-9-25)28-17-22-14-23(18-28)16-24(15-22)19-28/h10-13,22-25H,3-9,14-20H2,1-2H3
InChIKeyKWDXOIZSYUMTSI-UHFFFAOYSA-N
XLogP6.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 56.41
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide (CID 71583715) is N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide is CCN(CC)c1ccc(CN(C(=O)C2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide?
The InChIKey is KWDXOIZSYUMTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O/c1-3-29(4-2)26-12-10-21(11-13-26)20-30(27(31)25-8-6-5-7-9-25)28-17-22-14-23(18-28)16-24(15-22)19-28/h10-13,22-25H,3-9,14-20H2,1-2H3.
What are the key properties of N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide?
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]cyclohexanecarboxamide has a molecular weight of 422.66 g/mol, XLogP of 6.41, 7 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]cyclohexanecarboxamide is sourced from PubChem (CID 71583715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).