(E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide

C24H31NO2 — CID 10546811

IUPAC(E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide
SMILESCCCN(CCC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)cc1
InChIInChI=1S/C24H31NO2/c1-5-16-25(17-6-2)24(26)18-19(3)21-12-14-23(15-13-21)27-20(4)22-10-8-7-9-11-22/h7-15,18,20H,5-6,16-17H2,1-4H3/b19-18+
InChIKeyOXDMRZSZHNMIHW-VHEBQXMUSA-N
MW365.52 g/mol
LogP5.88
Rot. Bonds9

About (E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide

(E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide (PubChem CID 10546811) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide
PubChem CID10546811
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide
SMILESCCCN(CCC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)cc1
InChIInChI=1S/C24H31NO2/c1-5-16-25(17-6-2)24(26)18-19(3)21-12-14-23(15-13-21)27-20(4)22-10-8-7-9-11-22/h7-15,18,20H,5-6,16-17H2,1-4H3/b19-18+
InChIKeyOXDMRZSZHNMIHW-VHEBQXMUSA-N
XLogP5.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide?
The IUPAC name of (E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide (CID 10546811) is (E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide.
What is the SMILES notation for (E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide?
The canonical SMILES for (E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide is CCCN(CCC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide?
The InChIKey is OXDMRZSZHNMIHW-VHEBQXMUSA-N. The full InChI is InChI=1S/C24H31NO2/c1-5-16-25(17-6-2)24(26)18-19(3)21-12-14-23(15-13-21)27-20(4)22-10-8-7-9-11-22/h7-15,18,20H,5-6,16-17H2,1-4H3/b19-18+.
What are the key properties of (E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide?
(E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide has a molecular weight of 365.52 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-phenylethoxy)phenyl]-N,N-dipropylbut-2-enamide is sourced from PubChem (CID 10546811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).