methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate

C34H33NO2 — CID 67190403

IUPACmethyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate
SMILESCOC(=O)C(CC#Cc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1)CCc1ccccc1
InChIInChI=1S/C34H33NO2/c1-37-34(36)32(24-23-28-13-5-2-6-14-28)21-11-19-29-20-12-22-33(25-29)35(26-30-15-7-3-8-16-30)27-31-17-9-4-10-18-31/h2-10,12-18,20,22,25,32H,21,23-24,26-27H2,1H3
InChIKeyLCJSDGYOVQRRNQ-UHFFFAOYSA-N
MW487.64 g/mol
LogP7.06
Rot. Bonds10

About methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate

methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate (PubChem CID 67190403) has the molecular formula C34H33NO2 and a molecular weight of 487.64 g/mol. Its IUPAC name is methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate
PubChem CID67190403
Molecular FormulaC34H33NO2
Molecular Weight487.64 g/mol
Exact Mass487.25
IUPAC Namemethyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate
SMILESCOC(=O)C(CC#Cc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1)CCc1ccccc1
InChIInChI=1S/C34H33NO2/c1-37-34(36)32(24-23-28-13-5-2-6-14-28)21-11-19-29-20-12-22-33(25-29)35(26-30-15-7-3-8-16-30)27-31-17-9-4-10-18-31/h2-10,12-18,20,22,25,32H,21,23-24,26-27H2,1H3
InChIKeyLCJSDGYOVQRRNQ-UHFFFAOYSA-N
XLogP7.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 57.06
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

methyl 5-naphthalen-2-yl-2-(2-phenylethyl)pent-4-ynoate
CID 67187942
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
CID 20548321
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate
CID 90976127
methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
CID 67135892
methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate
CID 59928549
methyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 70089757
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate
CID 59055890

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate?
The IUPAC name of methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate (CID 67190403) is methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate.
What is the SMILES notation for methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate?
The canonical SMILES for methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate is COC(=O)C(CC#Cc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1)CCc1ccccc1.
What is the InChIKey of methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate?
The InChIKey is LCJSDGYOVQRRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO2/c1-37-34(36)32(24-23-28-13-5-2-6-14-28)21-11-19-29-20-12-22-33(25-29)35(26-30-15-7-3-8-16-30)27-31-17-9-4-10-18-31/h2-10,12-18,20,22,25,32H,21,23-24,26-27H2,1H3.
What are the key properties of methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate?
methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate has a molecular weight of 487.64 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate is sourced from PubChem (CID 67190403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).