1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone

C25H29NO — CID 70860368

IUPAC1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCCC(C)(C)c1ccc(N(C2=CCC(C(C)=O)C=C2)c2ccccc2)cc1
InChIInChI=1S/C25H29NO/c1-5-25(3,4)21-13-17-24(18-14-21)26(22-9-7-6-8-10-22)23-15-11-20(12-16-23)19(2)27/h6-11,13-18,20H,5,12H2,1-4H3
InChIKeyWMVBAYXJVXXVRV-UHFFFAOYSA-N
MW359.51 g/mol
LogP6.56
Rot. Bonds6

About 1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone

1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 70860368) has the molecular formula C25H29NO and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone
PubChem CID70860368
Molecular FormulaC25H29NO
Molecular Weight359.51 g/mol
Exact Mass359.22
IUPAC Name1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCCC(C)(C)c1ccc(N(C2=CCC(C(C)=O)C=C2)c2ccccc2)cc1
InChIInChI=1S/C25H29NO/c1-5-25(3,4)21-13-17-24(18-14-21)26(22-9-7-6-8-10-22)23-15-11-20(12-16-23)19(2)27/h6-11,13-18,20H,5,12H2,1-4H3
InChIKeyWMVBAYXJVXXVRV-UHFFFAOYSA-N
XLogP6.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone (CID 70860368) is 1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone is CCC(C)(C)c1ccc(N(C2=CCC(C(C)=O)C=C2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is WMVBAYXJVXXVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO/c1-5-25(3,4)21-13-17-24(18-14-21)26(22-9-7-6-8-10-22)23-15-11-20(12-16-23)19(2)27/h6-11,13-18,20H,5,12H2,1-4H3.
What are the key properties of 1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone?
1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 359.51 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-[4-(2-methylbutan-2-yl)phenyl]anilino)cyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 70860368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).