prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate

C25H25NO2 — CID 138967269

IUPACprop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate
SMILESC=CCOC(=O)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO2/c1-2-17-28-25(27)18-21-13-15-24(16-14-21)26(19-22-9-5-3-6-10-22)20-23-11-7-4-8-12-23/h2-16H,1,17-20H2
InChIKeyOKAFDGUDVDKMGM-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.17
Rot. Bonds9

About prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate

prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate (PubChem CID 138967269) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate
PubChem CID138967269
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Nameprop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate
SMILESC=CCOC(=O)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO2/c1-2-17-28-25(27)18-21-13-15-24(16-14-21)26(19-22-9-5-3-6-10-22)20-23-11-7-4-8-12-23/h2-16H,1,17-20H2
InChIKeyOKAFDGUDVDKMGM-UHFFFAOYSA-N
XLogP5.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, octadecyl ester
CID 47882
Acetic acid, 4-piperidinophenyl-
CID 38363
Ethyl (p-(bis(2-chloroethyl)amino)phenyl)acetate
CID 97346
2-(4-(Morpholin-4-yl)phenyl)acetic acid
CID 4179659
Ethyl 2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 367081
ethyl 1-(4-fluorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 11439125
ethyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 45483899
Methyl 3-(4-(dimethylamino)phenyl)propanoate
CID 10465618
Ethyl 4'-(dimethylamino)biphenyl-3-carboxylate
CID 19430206
Benzenepropanoic acid, 4-(diphenylamino)-, methyl ester
CID 117082
Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, butyl ester
CID 47877
Acetic acid, 2-(N,N-bis(2-chloroethyl)aminophenyl)-, undecyl ester
CID 47878

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate?
The IUPAC name of prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate (CID 138967269) is prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate.
What is the SMILES notation for prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate?
The canonical SMILES for prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate is C=CCOC(=O)Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate?
The InChIKey is OKAFDGUDVDKMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-2-17-28-25(27)18-21-13-15-24(16-14-21)26(19-22-9-5-3-6-10-22)20-23-11-7-4-8-12-23/h2-16H,1,17-20H2.
What are the key properties of prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate?
prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate has a molecular weight of 371.48 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[4-(dibenzylamino)phenyl]acetate is sourced from PubChem (CID 138967269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).