[4-[2-(dibenzylamino)acetyl]phenyl] pentanoate

C27H29NO3 — CID 140806629

IUPAC[4-[2-(dibenzylamino)acetyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C27H29NO3/c1-2-3-14-27(30)31-25-17-15-24(16-18-25)26(29)21-28(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-13,15-18H,2-3,14,19-21H2,1H3
InChIKeyPOAZRSLCGCDPQL-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.67
Rot. Bonds11

About [4-[2-(dibenzylamino)acetyl]phenyl] pentanoate

[4-[2-(dibenzylamino)acetyl]phenyl] pentanoate (PubChem CID 140806629) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is [4-[2-(dibenzylamino)acetyl]phenyl] pentanoate.

Molecular Properties

Compound Name[4-[2-(dibenzylamino)acetyl]phenyl] pentanoate
PubChem CID140806629
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name[4-[2-(dibenzylamino)acetyl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C27H29NO3/c1-2-3-14-27(30)31-25-17-15-24(16-18-25)26(29)21-28(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-13,15-18H,2-3,14,19-21H2,1H3
InChIKeyPOAZRSLCGCDPQL-UHFFFAOYSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-pentanoyloxybenzoic acid
CID 22756882
2-[benzyl(phenacyl)amino]-1-phenylethanone;hydrobromide
CID 14149400
phenyl 5-butoxypentanoate
CID 174713962
benzyl 4-tridecanoyloxybenzoate
CID 22002898
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
(4-pentanoylphenyl) benzoate
CID 175812207
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
2-[benzyl(ethyl)amino]-1-(4-fluorophenyl)ethanone
CID 60649817

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dibenzylamino)acetyl]phenyl] pentanoate?
The IUPAC name of [4-[2-(dibenzylamino)acetyl]phenyl] pentanoate (CID 140806629) is [4-[2-(dibenzylamino)acetyl]phenyl] pentanoate.
What is the SMILES notation for [4-[2-(dibenzylamino)acetyl]phenyl] pentanoate?
The canonical SMILES for [4-[2-(dibenzylamino)acetyl]phenyl] pentanoate is CCCCC(=O)Oc1ccc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of [4-[2-(dibenzylamino)acetyl]phenyl] pentanoate?
The InChIKey is POAZRSLCGCDPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-2-3-14-27(30)31-25-17-15-24(16-18-25)26(29)21-28(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-13,15-18H,2-3,14,19-21H2,1H3.
What are the key properties of [4-[2-(dibenzylamino)acetyl]phenyl] pentanoate?
[4-[2-(dibenzylamino)acetyl]phenyl] pentanoate has a molecular weight of 415.53 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dibenzylamino)acetyl]phenyl] pentanoate is sourced from PubChem (CID 140806629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).