ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate

C26H25NO2 — CID 86069558

IUPACethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate
SMILESCCOC(=O)C(C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H25NO2/c1-2-29-26(28)25(19-18-22-12-6-3-7-13-22)27(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h3-17,25H,2,20-21H2,1H3
InChIKeyDTHILCMBPJOKIQ-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.67
Rot. Bonds7

About ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate

ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate (PubChem CID 86069558) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate.

Molecular Properties

Compound Nameethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate
PubChem CID86069558
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Nameethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate
SMILESCCOC(=O)C(C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H25NO2/c1-2-29-26(28)25(19-18-22-12-6-3-7-13-22)27(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h3-17,25H,2,20-21H2,1H3
InChIKeyDTHILCMBPJOKIQ-UHFFFAOYSA-N
XLogP4.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
N,N-dibenzyl-4-ethyl-1-phenylhex-1-yn-3-amine
CID 102105141
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747
ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate
CID 102383382
ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
CID 15673911
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate?
The IUPAC name of ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate (CID 86069558) is ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate.
What is the SMILES notation for ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate?
The canonical SMILES for ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate is CCOC(=O)C(C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate?
The InChIKey is DTHILCMBPJOKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-2-29-26(28)25(19-18-22-12-6-3-7-13-22)27(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h3-17,25H,2,20-21H2,1H3.
What are the key properties of ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate?
ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate has a molecular weight of 383.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate is sourced from PubChem (CID 86069558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).