4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one

C12H20N2O — CID 174679013

IUPAC4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one
SMILESCNC1=CCC(CCC(C)=O)(NC)C=C1
InChIInChI=1S/C12H20N2O/c1-10(15)4-7-12(14-3)8-5-11(13-2)6-9-12/h5-6,8,13-14H,4,7,9H2,1-3H3
InChIKeyAFQKQEKHVSPJSL-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.38
Rot. Bonds5

About 4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one

4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one (PubChem CID 174679013) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one
PubChem CID174679013
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one
SMILESCNC1=CCC(CCC(C)=O)(NC)C=C1
InChIInChI=1S/C12H20N2O/c1-10(15)4-7-12(14-3)8-5-11(13-2)6-9-12/h5-6,8,13-14H,4,7,9H2,1-3H3
InChIKeyAFQKQEKHVSPJSL-UHFFFAOYSA-N
XLogP1.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one?
The IUPAC name of 4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one (CID 174679013) is 4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one.
What is the SMILES notation for 4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one?
The canonical SMILES for 4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one is CNC1=CCC(CCC(C)=O)(NC)C=C1.
What is the InChIKey of 4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one?
The InChIKey is AFQKQEKHVSPJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-10(15)4-7-12(14-3)8-5-11(13-2)6-9-12/h5-6,8,13-14H,4,7,9H2,1-3H3.
What are the key properties of 4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one?
4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one has a molecular weight of 208.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]butan-2-one is sourced from PubChem (CID 174679013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).