N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide

C28H37NO — CID 135214843

IUPACN-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(CC)c1
InChIInChI=1S/C28H37NO/c1-4-7-8-9-21-10-12-23(13-11-21)24-14-16-25(17-15-24)27-19-18-26(20-22(27)5-2)29-28(30)6-3/h6,14-21,23H,3-5,7-13H2,1-2H3,(H,29,30)
InChIKeyCHOCBOXLKWDTHE-UHFFFAOYSA-N
MW403.61 g/mol
LogP7.89
Rot. Bonds9

About N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide

N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide (PubChem CID 135214843) has the molecular formula C28H37NO and a molecular weight of 403.61 g/mol. Its IUPAC name is N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide
PubChem CID135214843
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC NameN-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(CC)c1
InChIInChI=1S/C28H37NO/c1-4-7-8-9-21-10-12-23(13-11-21)24-14-16-25(17-15-24)27-19-18-26(20-22(27)5-2)29-28(30)6-3/h6,14-21,23H,3-5,7-13H2,1-2H3,(H,29,30)
InChIKeyCHOCBOXLKWDTHE-UHFFFAOYSA-N
XLogP7.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]prop-2-enamide
CID 135214857
1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol
CID 135218667
N-[4-(4-propylcyclohexyl)phenyl]prop-2-enamide
CID 134244970
[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513
4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
N-[[4-[3-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]prop-2-enamide
CID 134246290
4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
N-[4-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]phenyl]prop-2-enamide
CID 135214904
N-[4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-methylprop-2-enamide
CID 134245611
2-[3-ethyl-4-[4-(4-nonylcyclohexyl)phenyl]phenyl]-N,N-dimethylethanamine;prop-2-enal
CID 142282909
N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide
CID 135214961
N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal
CID 142282274

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide (CID 135214843) is N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c(CC)c1.
What is the InChIKey of N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide?
The InChIKey is CHOCBOXLKWDTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO/c1-4-7-8-9-21-10-12-23(13-11-21)24-14-16-25(17-15-24)27-19-18-26(20-22(27)5-2)29-28(30)6-3/h6,14-21,23H,3-5,7-13H2,1-2H3,(H,29,30).
What are the key properties of N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide?
N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide has a molecular weight of 403.61 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 135214843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).