anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one)

C29H44N2O3 — CID 169143754

IUPACanisole;benzene;bis(2-(ethylamino)cyclohexan-1-one)
SMILESCCNC1CCCCC1=O.CCNC1CCCCC1=O.COc1ccccc1.c1ccccc1
InChIInChI=1S/2C8H15NO.C7H8O.C6H6/c2*1-2-9-7-5-3-4-6-8(7)10;1-8-7-5-3-2-4-6-7;1-2-4-6-5-3-1/h2*7,9H,2-6H2,1H3;2-6H,1H3;1-6H
InChIKeyQGYWWJDYNKJXIN-UHFFFAOYSA-N
MW468.68 g/mol
LogP5.60
Rot. Bonds5

About anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one)

anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one) (PubChem CID 169143754) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one).

Molecular Properties

Compound Nameanisole;benzene;bis(2-(ethylamino)cyclohexan-1-one)
PubChem CID169143754
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Nameanisole;benzene;bis(2-(ethylamino)cyclohexan-1-one)
SMILESCCNC1CCCCC1=O.CCNC1CCCCC1=O.COc1ccccc1.c1ccccc1
InChIInChI=1S/2C8H15NO.C7H8O.C6H6/c2*1-2-9-7-5-3-4-6-8(7)10;1-8-7-5-3-2-4-6-7;1-2-4-6-5-3-1/h2*7,9H,2-6H2,1H3;2-6H,1H3;1-6H
InChIKeyQGYWWJDYNKJXIN-UHFFFAOYSA-N
XLogP5.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one)?
The IUPAC name of anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one) (CID 169143754) is anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one).
What is the SMILES notation for anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one)?
The canonical SMILES for anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one) is CCNC1CCCCC1=O.CCNC1CCCCC1=O.COc1ccccc1.c1ccccc1.
What is the InChIKey of anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one)?
The InChIKey is QGYWWJDYNKJXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H15NO.C7H8O.C6H6/c2*1-2-9-7-5-3-4-6-8(7)10;1-8-7-5-3-2-4-6-7;1-2-4-6-5-3-1/h2*7,9H,2-6H2,1H3;2-6H,1H3;1-6H.
What are the key properties of anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one)?
anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one) has a molecular weight of 468.68 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;benzene;bis(2-(ethylamino)cyclohexan-1-one) is sourced from PubChem (CID 169143754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).