N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide

C32H39NO2 — CID 134244931

IUPACN-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2C)c(CC)c1
InChIInChI=1S/C32H39NO2/c1-6-9-10-11-25-12-14-27(15-13-25)28-16-18-30(24(4)22-28)31-19-17-29(23-26(31)7-2)35-21-20-33(5)32(34)8-3/h8,12-19,22-23H,3,6-7,9-11,20-21H2,1-2,4-5H3
InChIKeyKKPKEOKGXPUJBL-UHFFFAOYSA-N
MW469.67 g/mol
LogP7.65
Rot. Bonds12

About N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide

N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide (PubChem CID 134244931) has the molecular formula C32H39NO2 and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide
PubChem CID134244931
Molecular FormulaC32H39NO2
Molecular Weight469.67 g/mol
Exact Mass469.30
IUPAC NameN-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2C)c(CC)c1
InChIInChI=1S/C32H39NO2/c1-6-9-10-11-25-12-14-27(15-13-25)28-16-18-30(24(4)22-28)31-19-17-29(23-26(31)7-2)35-21-20-33(5)32(34)8-3/h8,12-19,22-23H,3,6-7,9-11,20-21H2,1-2,4-5H3
InChIKeyKKPKEOKGXPUJBL-UHFFFAOYSA-N
XLogP7.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-[4-(4-butoxyphenyl)phenyl]propyl]-N-methylprop-2-enamide
CID 134246358
N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide
CID 162236405
N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide
CID 134245492
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
4-(4-methoxyphenyl)-2-methyl-1-(4-pentylphenyl)benzene
CID 126599983
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
4-(4-butylphenyl)-1-[4-(4-butylphenyl)-2-methylphenyl]-2-propylbenzene
CID 159588973
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
CID 23527476
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide (CID 134244931) is N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2C)c(CC)c1.
What is the InChIKey of N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide?
The InChIKey is KKPKEOKGXPUJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO2/c1-6-9-10-11-25-12-14-27(15-13-25)28-16-18-30(24(4)22-28)31-19-17-29(23-26(31)7-2)35-21-20-33(5)32(34)8-3/h8,12-19,22-23H,3,6-7,9-11,20-21H2,1-2,4-5H3.
What are the key properties of N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide?
N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide has a molecular weight of 469.67 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 134244931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).