4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

C27H40N2O3 — CID 46505966

IUPAC4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCOCCCNC(=O)C(NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C
InChIInChI=1S/C27H40N2O3/c1-4-32-11-5-10-28-26(31)24(18(2)3)29-25(30)22-6-8-23(9-7-22)27-15-19-12-20(16-27)14-21(13-19)17-27/h6-9,18-21,24H,4-5,10-17H2,1-3H3,(H,28,31)(H,29,30)
InChIKeySDUVMCDOFSLGEN-UHFFFAOYSA-N
MW440.63 g/mol
LogP4.45
Rot. Bonds10

About 4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide

4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 46505966) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID46505966
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCOCCCNC(=O)C(NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C
InChIInChI=1S/C27H40N2O3/c1-4-32-11-5-10-28-26(31)24(18(2)3)29-25(30)22-6-8-23(9-7-22)27-15-19-12-20(16-27)14-21(13-19)17-27/h6-9,18-21,24H,4-5,10-17H2,1-3H3,(H,28,31)(H,29,30)
InChIKeySDUVMCDOFSLGEN-UHFFFAOYSA-N
XLogP4.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 46505966) is 4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is CCOCCCNC(=O)C(NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C.
What is the InChIKey of 4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SDUVMCDOFSLGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-4-32-11-5-10-28-26(31)24(18(2)3)29-25(30)22-6-8-23(9-7-22)27-15-19-12-20(16-27)14-21(13-19)17-27/h6-9,18-21,24H,4-5,10-17H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide?
4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 440.63 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46505966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).