(2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane

C26H48ClNO3 — CID 161447238

IUPAC(2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane
SMILESC.C[C@H](CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCOCCOCCCCCCCl
InChIInChI=1S/C25H44ClNO3.CH4/c1-20(6-7-25-17-21-14-22(18-25)16-23(15-21)19-25)24(28)27-9-11-30-13-12-29-10-5-3-2-4-8-26;/h20-23H,2-19H2,1H3,(H,27,28);1H4/t20-,21?,22?,23?,25?;/m1./s1
InChIKeyWABAVLZZUCTWPP-FSNZKSGUSA-N
MW458.13 g/mol
LogP6.20
Rot. Bonds16

About (2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane

(2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane (PubChem CID 161447238) has the molecular formula C26H48ClNO3 and a molecular weight of 458.13 g/mol. Its IUPAC name is (2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane.

Molecular Properties

Compound Name(2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane
PubChem CID161447238
Molecular FormulaC26H48ClNO3
Molecular Weight458.13 g/mol
Exact Mass457.33
IUPAC Name(2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane
SMILESC.C[C@H](CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCOCCOCCCCCCCl
InChIInChI=1S/C25H44ClNO3.CH4/c1-20(6-7-25-17-21-14-22(18-25)16-23(15-21)19-25)24(28)27-9-11-30-13-12-29-10-5-3-2-4-8-26;/h20-23H,2-19H2,1H3,(H,27,28);1H4/t20-,21?,22?,23?,25?;/m1./s1
InChIKeyWABAVLZZUCTWPP-FSNZKSGUSA-N
XLogP6.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.13
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane?
The IUPAC name of (2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane (CID 161447238) is (2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane.
What is the SMILES notation for (2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane?
The canonical SMILES for (2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane is C.C[C@H](CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCOCCOCCCCCCCl.
What is the InChIKey of (2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane?
The InChIKey is WABAVLZZUCTWPP-FSNZKSGUSA-N. The full InChI is InChI=1S/C25H44ClNO3.CH4/c1-20(6-7-25-17-21-14-22(18-25)16-23(15-21)19-25)24(28)27-9-11-30-13-12-29-10-5-3-2-4-8-26;/h20-23H,2-19H2,1H3,(H,27,28);1H4/t20-,21?,22?,23?,25?;/m1./s1.
What are the key properties of (2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane?
(2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane has a molecular weight of 458.13 g/mol, XLogP of 6.20, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1-adamantyl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-methylbutanamide;methane is sourced from PubChem (CID 161447238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).