ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one

C24H40N2O — CID 158141018

IUPACethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one
SMILESCC.CC.CC.CN1CCC(C2=C/C(=C3/C=CC=CC3=O)N(C)C=C2)CC1
InChIInChI=1S/C18H22N2O.3C2H6/c1-19-10-7-14(8-11-19)15-9-12-20(2)17(13-15)16-5-3-4-6-18(16)21;3*1-2/h3-6,9,12-14H,7-8,10-11H2,1-2H3;3*1-2H3/b17-16+;;;
InChIKeyFTYBKXAWMBVXTM-ISQLRVRESA-N
MW372.60 g/mol
LogP5.74
Rot. Bonds1

About ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one

ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one (PubChem CID 158141018) has the molecular formula C24H40N2O and a molecular weight of 372.60 g/mol. Its IUPAC name is ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Nameethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one
PubChem CID158141018
Molecular FormulaC24H40N2O
Molecular Weight372.60 g/mol
Exact Mass372.31
IUPAC Nameethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one
SMILESCC.CC.CC.CN1CCC(C2=C/C(=C3/C=CC=CC3=O)N(C)C=C2)CC1
InChIInChI=1S/C18H22N2O.3C2H6/c1-19-10-7-14(8-11-19)15-9-12-20(2)17(13-15)16-5-3-4-6-18(16)21;3*1-2/h3-6,9,12-14H,7-8,10-11H2,1-2H3;3*1-2H3/b17-16+;;;
InChIKeyFTYBKXAWMBVXTM-ISQLRVRESA-N
XLogP5.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one (CID 158141018) is ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one is CC.CC.CC.CN1CCC(C2=C/C(=C3/C=CC=CC3=O)N(C)C=C2)CC1.
What is the InChIKey of ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is FTYBKXAWMBVXTM-ISQLRVRESA-N. The full InChI is InChI=1S/C18H22N2O.3C2H6/c1-19-10-7-14(8-11-19)15-9-12-20(2)17(13-15)16-5-3-4-6-18(16)21;3*1-2/h3-6,9,12-14H,7-8,10-11H2,1-2H3;3*1-2H3/b17-16+;;;.
What are the key properties of ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one?
ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 372.60 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6E)-6-[1-methyl-4-(1-methylpiperidin-4-yl)-2-pyridinylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 158141018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).