(4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone

C17H27NO — CID 123169995

IUPAC(4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone
SMILESCC(C)CN1CCC(C(=O)C2=CCC(C)C=C2)CC1
InChIInChI=1S/C17H27NO/c1-13(2)12-18-10-8-16(9-11-18)17(19)15-6-4-14(3)5-7-15/h4,6-7,13-14,16H,5,8-12H2,1-3H3
InChIKeyRYGNFDAZFWOTSD-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.45
Rot. Bonds4

About (4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone

(4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone (PubChem CID 123169995) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone
PubChem CID123169995
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone
SMILESCC(C)CN1CCC(C(=O)C2=CCC(C)C=C2)CC1
InChIInChI=1S/C17H27NO/c1-13(2)12-18-10-8-16(9-11-18)17(19)15-6-4-14(3)5-7-15/h4,6-7,13-14,16H,5,8-12H2,1-3H3
InChIKeyRYGNFDAZFWOTSD-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone?
The IUPAC name of (4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone (CID 123169995) is (4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone?
The canonical SMILES for (4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone is CC(C)CN1CCC(C(=O)C2=CCC(C)C=C2)CC1.
What is the InChIKey of (4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone?
The InChIKey is RYGNFDAZFWOTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(2)12-18-10-8-16(9-11-18)17(19)15-6-4-14(3)5-7-15/h4,6-7,13-14,16H,5,8-12H2,1-3H3.
What are the key properties of (4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone?
(4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone has a molecular weight of 261.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexa-1,5-dien-1-yl)-[1-(2-methylpropyl)piperidin-4-yl]methanone is sourced from PubChem (CID 123169995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).