1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide

C26H31NO — CID 145486786

IUPAC1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide
SMILESCCc1cccc(CCCCc2ccccc2)c1.Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H22.C8H9NO/c1-2-16-13-8-14-18(15-16)12-7-6-11-17-9-4-3-5-10-17;1-6-2-4-7(5-3-6)8(9)10/h3-5,8-10,13-15H,2,6-7,11-12H2,1H3;2-5H,1H3,(H2,9,10)
InChIKeyVIWRLOJXUGSSES-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.91
Rot. Bonds7

About 1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide

1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide (PubChem CID 145486786) has the molecular formula C26H31NO and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide.

Molecular Properties

Compound Name1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide
PubChem CID145486786
Molecular FormulaC26H31NO
Molecular Weight373.54 g/mol
Exact Mass373.24
IUPAC Name1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide
SMILESCCc1cccc(CCCCc2ccccc2)c1.Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H22.C8H9NO/c1-2-16-13-8-14-18(15-16)12-7-6-11-17-9-4-3-5-10-17;1-6-2-4-7(5-3-6)8(9)10/h3-5,8-10,13-15H,2,6-7,11-12H2,1H3;2-5H,1H3,(H2,9,10)
InChIKeyVIWRLOJXUGSSES-UHFFFAOYSA-N
XLogP5.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethylphenyl)benzamide
CID 54454087
4-(2-phenylethyl)benzamide
CID 23130460
4-(4-phenylbutoxy)benzamide
CID 11963163
4-(5-phenylpentoxy)benzamide
CID 142267536
1-ethyl-3-(2-phenylethyl)benzene;molecular hydrogen
CID 142077285
4-octylbenzamide;hydrochloride
CID 131740255
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
3-ethyl-5-[(3-methylphenyl)methyl]benzamide
CID 175279696
4-[[2-(3-methylphenyl)ethylamino]methyl]benzamide
CID 62314630
4-(4-ethylphenyl)benzamide
CID 53425878
1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene
CID 158740154
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide?
The IUPAC name of 1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide (CID 145486786) is 1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide.
What is the SMILES notation for 1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide?
The canonical SMILES for 1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide is CCc1cccc(CCCCc2ccccc2)c1.Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide?
The InChIKey is VIWRLOJXUGSSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22.C8H9NO/c1-2-16-13-8-14-18(15-16)12-7-6-11-17-9-4-3-5-10-17;1-6-2-4-7(5-3-6)8(9)10/h3-5,8-10,13-15H,2,6-7,11-12H2,1H3;2-5H,1H3,(H2,9,10).
What are the key properties of 1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide?
1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide has a molecular weight of 373.54 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-phenylbutyl)benzene;4-methylbenzamide is sourced from PubChem (CID 145486786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).