4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide

C25H27NO2 — CID 143234377

IUPAC4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide
SMILESCC1=CC=CCC=C1NC(=O)CCCc1ccc(C2=CC(O)=CCC=C2)cc1
InChIInChI=1S/C25H27NO2/c1-19-8-3-2-4-12-24(19)26-25(28)13-7-9-20-14-16-21(17-15-20)22-10-5-6-11-23(27)18-22/h2-3,5,8,10-12,14-18,27H,4,6-7,9,13H2,1H3,(H,26,28)
InChIKeyPVDIDPXRHHXNJW-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.70
Rot. Bonds6

About 4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide

4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide (PubChem CID 143234377) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide.

Molecular Properties

Compound Name4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide
PubChem CID143234377
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide
SMILESCC1=CC=CCC=C1NC(=O)CCCc1ccc(C2=CC(O)=CCC=C2)cc1
InChIInChI=1S/C25H27NO2/c1-19-8-3-2-4-12-24(19)26-25(28)13-7-9-20-14-16-21(17-15-20)22-10-5-6-11-23(27)18-22/h2-3,5,8,10-12,14-18,27H,4,6-7,9,13H2,1H3,(H,26,28)
InChIKeyPVDIDPXRHHXNJW-UHFFFAOYSA-N
XLogP5.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,2-dimethylpropyl)-4-(4-methylphenyl)butanamide
CID 177221343
2-methyl-4-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 142804682
N-(2-cyclopentylethyl)-4-(4-methylphenyl)butanamide
CID 55774639
N-(2-ethyl-2-hydroxybutyl)-4-(4-methylphenyl)butanamide
CID 111463301
N-(cyclohexylmethyl)-4-(4-methylphenyl)butanamide
CID 55771489
4-(4-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 47242361
4-(4-methylphenyl)-N-(2-piperidin-1-ylpropyl)butanamide
CID 110301716
N-[2-(dimethylsulfamoyl)phenyl]-4-(4-methylphenyl)butanamide
CID 55983815
4-[4-(2-fluorophenyl)phenyl]-N-(4-methylphenyl)butanamide
CID 162181441
N-[3-[(dimethylamino)methyl]phenyl]-4-(4-methylphenyl)butanamide
CID 87001037
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-(4-hydroxyphenyl)butanamide
CID 4245734
2-methyl-3-[4-(4-methylphenyl)butanoylamino]propanoic acid
CID 119236583

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide?
The IUPAC name of 4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide (CID 143234377) is 4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide.
What is the SMILES notation for 4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide?
The canonical SMILES for 4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide is CC1=CC=CCC=C1NC(=O)CCCc1ccc(C2=CC(O)=CCC=C2)cc1.
What is the InChIKey of 4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide?
The InChIKey is PVDIDPXRHHXNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-19-8-3-2-4-12-24(19)26-25(28)13-7-9-20-14-16-21(17-15-20)22-10-5-6-11-23(27)18-22/h2-3,5,8,10-12,14-18,27H,4,6-7,9,13H2,1H3,(H,26,28).
What are the key properties of 4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide?
4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide has a molecular weight of 373.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxycyclohepta-1,3,6-trien-1-yl)phenyl]-N-(7-methylcyclohepta-1,4,6-trien-1-yl)butanamide is sourced from PubChem (CID 143234377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).