[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate

C26H29NO3 — CID 53395265

IUPAC[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
SMILESCC(=O)OCC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H29NO3/c1-21(28)30-20-26(29)25(17-22-11-5-2-6-12-22)27(18-23-13-7-3-8-14-23)19-24-15-9-4-10-16-24/h2-16,25-26,29H,17-20H2,1H3
InChIKeyCMZNZNSAXHGUBS-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.22
Rot. Bonds10

About [3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate

[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate (PubChem CID 53395265) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is [3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate.

Molecular Properties

Compound Name[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
PubChem CID53395265
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
SMILESCC(=O)OCC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H29NO3/c1-21(28)30-20-26(29)25(17-22-11-5-2-6-12-22)27(18-23-13-7-3-8-14-23)19-24-15-9-4-10-16-24/h2-16,25-26,29H,17-20H2,1H3
InChIKeyCMZNZNSAXHGUBS-UHFFFAOYSA-N
XLogP4.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R)-2,3-dihydroxy-4-phenylbutyl] acetate
CID 10585224
[(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] pent-2-enoate
CID 57354978
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid
CID 22880944
(5S)-5-amino-2-(dibenzylamino)-1,6-diphenylhexan-3-ol
CID 70292967
(3-deuterio-2-hydroxy-3-phenylpropyl) acetate
CID 46930895
(2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride
CID 69339752
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239
ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 11213030
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226

Frequently Asked Questions

What is the IUPAC name of [3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate?
The IUPAC name of [3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate (CID 53395265) is [3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate.
What is the SMILES notation for [3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate?
The canonical SMILES for [3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate is CC(=O)OCC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate?
The InChIKey is CMZNZNSAXHGUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-21(28)30-20-26(29)25(17-22-11-5-2-6-12-22)27(18-23-13-7-3-8-14-23)19-24-15-9-4-10-16-24/h2-16,25-26,29H,17-20H2,1H3.
What are the key properties of [3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate?
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate has a molecular weight of 403.52 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate is sourced from PubChem (CID 53395265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).