2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate

C29H51NO4 — CID 160769288

IUPAC2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate
SMILESCCC(C(=O)OCC(O)CO)c1ccc(NCCCCCCCCCCCCCC(C)C)cc1
InChIInChI=1S/C29H51NO4/c1-4-28(29(33)34-23-27(32)22-31)25-17-19-26(20-18-25)30-21-15-13-11-9-7-5-6-8-10-12-14-16-24(2)3/h17-20,24,27-28,30-32H,4-16,21-23H2,1-3H3
InChIKeyRZCDYXFWYYTVED-UHFFFAOYSA-N
MW477.73 g/mol
LogP6.83
Rot. Bonds21

About 2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate

2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate (PubChem CID 160769288) has the molecular formula C29H51NO4 and a molecular weight of 477.73 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate
PubChem CID160769288
Molecular FormulaC29H51NO4
Molecular Weight477.73 g/mol
Exact Mass477.38
IUPAC Name2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate
SMILESCCC(C(=O)OCC(O)CO)c1ccc(NCCCCCCCCCCCCCC(C)C)cc1
InChIInChI=1S/C29H51NO4/c1-4-28(29(33)34-23-27(32)22-31)25-17-19-26(20-18-25)30-21-15-13-11-9-7-5-6-8-10-12-14-16-24(2)3/h17-20,24,27-28,30-32H,4-16,21-23H2,1-3H3
InChIKeyRZCDYXFWYYTVED-UHFFFAOYSA-N
XLogP6.83
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(hexadecylamino)phenyl]butanoate
CID 20525859
4-(12-methyltridecylamino)benzoic acid
CID 21057297
4-N-(6-methylheptyl)benzene-1,4-diamine
CID 141141781
acetyl 4-(15-methylhexadecylamino)benzoate
CID 21318768
(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate
CID 54443563
[2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate
CID 57066994
2,3-dihydroxypropyl 2-fluoro-4-(hexadecylamino)benzoate
CID 20536504
3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile
CID 21318869
2,3-dihydroxypropyl 12-methyltridecanoate
CID 10828227
2,3-dihydroxypropyl 13-methyltetradecanoate
CID 10852911
[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
CID 51543807
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate (CID 160769288) is 2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate is CCC(C(=O)OCC(O)CO)c1ccc(NCCCCCCCCCCCCCC(C)C)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate?
The InChIKey is RZCDYXFWYYTVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO4/c1-4-28(29(33)34-23-27(32)22-31)25-17-19-26(20-18-25)30-21-15-13-11-9-7-5-6-8-10-12-14-16-24(2)3/h17-20,24,27-28,30-32H,4-16,21-23H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate?
2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate has a molecular weight of 477.73 g/mol, XLogP of 6.83, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[4-(14-methylpentadecylamino)phenyl]butanoate is sourced from PubChem (CID 160769288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).