ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate

C26H27NO3 — CID 166069435

IUPACethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27NO3/c1-3-30-26(28)18-25(23-14-16-24(29-2)17-15-23)27(19-21-10-6-4-7-11-21)20-22-12-8-5-9-13-22/h4-18H,3,19-20H2,1-2H3/b25-18+
InChIKeyBOEIFKDPENLYML-XIEYBQDHSA-N
MW401.51 g/mol
LogP5.30
Rot. Bonds9

About ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate

ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 166069435) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID166069435
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Nameethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27NO3/c1-3-30-26(28)18-25(23-14-16-24(29-2)17-15-23)27(19-21-10-6-4-7-11-21)20-22-12-8-5-9-13-22/h4-18H,3,19-20H2,1-2H3/b25-18+
InChIKeyBOEIFKDPENLYML-XIEYBQDHSA-N
XLogP5.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
CID 3852659
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
ethyl (E)-3-(2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102309809
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872740
ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate
CID 132534044
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl (Z)-3-(4-methoxyanilino)-4-oxo-4-phenylbut-2-enoate
CID 118156749
ethyl (E)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enoate
CID 131732159
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate (CID 166069435) is ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate is CCOC(=O)/C=C(\c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is BOEIFKDPENLYML-XIEYBQDHSA-N. The full InChI is InChI=1S/C26H27NO3/c1-3-30-26(28)18-25(23-14-16-24(29-2)17-15-23)27(19-21-10-6-4-7-11-21)20-22-12-8-5-9-13-22/h4-18H,3,19-20H2,1-2H3/b25-18+.
What are the key properties of ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate?
ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 401.51 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 166069435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).