methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate

C25H25NO3 — CID 90976127

IUPACmethyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H25NO3/c1-29-25(28)24(15-16-27)22-13-8-14-23(17-22)26(18-20-9-4-2-5-10-20)19-21-11-6-3-7-12-21/h2-14,16-17,24H,15,18-19H2,1H3
InChIKeyCFBFTCKTKPDBSR-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.74
Rot. Bonds9

About methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate

methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate (PubChem CID 90976127) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate
PubChem CID90976127
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Namemethyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H25NO3/c1-29-25(28)24(15-16-27)22-13-8-14-23(17-22)26(18-20-9-4-2-5-10-20)19-21-11-6-3-7-12-21/h2-14,16-17,24H,15,18-19H2,1H3
InChIKeyCFBFTCKTKPDBSR-UHFFFAOYSA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate
CID 59928549
methyl 2-(4-benzylphenyl)-4-oxobutanoate
CID 142839906
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid
CID 10761896
methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
CID 59856539
methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567
methyl 5-[3-(dibenzylamino)phenyl]-2-(2-phenylethyl)pent-4-ynoate
CID 67190403
N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline
CID 166798527
methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
CID 67135892
methyl 2-phenylhex-4-enoate
CID 141185877
acetyl 4-oxo-2-phenylbutaneperoxoate
CID 142664456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate (CID 90976127) is methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate is COC(=O)C(CC=O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate?
The InChIKey is CFBFTCKTKPDBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-29-25(28)24(15-16-27)22-13-8-14-23(17-22)26(18-20-9-4-2-5-10-20)19-21-11-6-3-7-12-21/h2-14,16-17,24H,15,18-19H2,1H3.
What are the key properties of methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate?
methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate has a molecular weight of 387.48 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate is sourced from PubChem (CID 90976127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).