ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate

C27H29NO2 — CID 135003986

IUPACethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccc(C)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-3-30-27(29)26(19-18-23-16-14-22(2)15-17-23)28(20-24-10-6-4-7-11-24)21-25-12-8-5-9-13-25/h4-19,26H,3,20-21H2,1-2H3/b19-18+
InChIKeySAIWASWQGJLULU-VHEBQXMUSA-N
MW399.53 g/mol
LogP5.64
Rot. Bonds9

About ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate

ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate (PubChem CID 135003986) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
PubChem CID135003986
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Nameethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccc(C)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-3-30-27(29)26(19-18-23-16-14-22(2)15-17-23)28(20-24-10-6-4-7-11-24)21-25-12-8-5-9-13-25/h4-19,26H,3,20-21H2,1-2H3/b19-18+
InChIKeySAIWASWQGJLULU-VHEBQXMUSA-N
XLogP5.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine
CID 175523570
ethyl (E,2S,3R)-2,3-dihydroxy-5-(4-methylphenyl)pent-4-enoate
CID 176649639
(E)-N-benzyl-2-(dibenzylamino)-4-phenylbut-3-enamide
CID 20870717
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
CID 15673911
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid
CID 115536693
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate?
The IUPAC name of ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate (CID 135003986) is ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate.
What is the SMILES notation for ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate?
The canonical SMILES for ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate is CCOC(=O)C(/C=C/c1ccc(C)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate?
The InChIKey is SAIWASWQGJLULU-VHEBQXMUSA-N. The full InChI is InChI=1S/C27H29NO2/c1-3-30-27(29)26(19-18-23-16-14-22(2)15-17-23)28(20-24-10-6-4-7-11-24)21-25-12-8-5-9-13-25/h4-19,26H,3,20-21H2,1-2H3/b19-18+.
What are the key properties of ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate?
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate has a molecular weight of 399.53 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate is sourced from PubChem (CID 135003986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).