N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide

C26H35NO2 — CID 162236405

IUPACN-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide
SMILESC=C(C)C(=O)N(C)CCOc1ccc(-c2ccc(CCCCC)cc2)c(CC)c1
InChIInChI=1S/C26H35NO2/c1-6-8-9-10-21-11-13-23(14-12-21)25-16-15-24(19-22(25)7-2)29-18-17-27(5)26(28)20(3)4/h11-16,19H,3,6-10,17-18H2,1-2,4-5H3
InChIKeyZWCSDGZTWDDCIQ-UHFFFAOYSA-N
MW393.57 g/mol
LogP6.06
Rot. Bonds11

About N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide

N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide (PubChem CID 162236405) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide
PubChem CID162236405
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC NameN-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide
SMILESC=C(C)C(=O)N(C)CCOc1ccc(-c2ccc(CCCCC)cc2)c(CC)c1
InChIInChI=1S/C26H35NO2/c1-6-8-9-10-21-11-13-23(14-12-21)25-16-15-24(19-22(25)7-2)29-18-17-27(5)26(28)20(3)4/h11-16,19H,3,6-10,17-18H2,1-2,4-5H3
InChIKeyZWCSDGZTWDDCIQ-UHFFFAOYSA-N
XLogP6.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.06
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-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide
CID 134244931
N,2-dimethyl-N-[3-[4-(4-pentylphenyl)phenyl]propyl]prop-2-enamide
CID 134246359
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 155156142
2-[4-ethyl-2-[3-ethyl-4-(4-pentylphenyl)phenyl]-5-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193598
2-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide?
The IUPAC name of N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide (CID 162236405) is N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide.
What is the SMILES notation for N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide?
The canonical SMILES for N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide is C=C(C)C(=O)N(C)CCOc1ccc(-c2ccc(CCCCC)cc2)c(CC)c1.
What is the InChIKey of N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide?
The InChIKey is ZWCSDGZTWDDCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2/c1-6-8-9-10-21-11-13-23(14-12-21)25-16-15-24(19-22(25)7-2)29-18-17-27(5)26(28)20(3)4/h11-16,19H,3,6-10,17-18H2,1-2,4-5H3.
What are the key properties of N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide?
N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide has a molecular weight of 393.57 g/mol, XLogP of 6.06, 11 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-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide is sourced from PubChem (CID 162236405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).