[1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride

C28H49ClN2O3 — CID 3050011

IUPAC[1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride
SMILESCCCCN(CCCC)CC(CCC(=O)N(CCCC)CCCC)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C28H48N2O3.ClH/c1-5-9-20-29(21-10-6-2)24-26(33-28(32)25-16-14-13-15-17-25)18-19-27(31)30(22-11-7-3)23-12-8-4;/h13-17,26H,5-12,18-24H2,1-4H3;1H
InChIKeyGFOFSEOBUQFFLH-UHFFFAOYSA-N
MW497.16 g/mol
LogP6.74
Rot. Bonds19

About [1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride

[1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride (PubChem CID 3050011) has the molecular formula C28H49ClN2O3 and a molecular weight of 497.16 g/mol. Its IUPAC name is [1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride
PubChem CID3050011
Molecular FormulaC28H49ClN2O3
Molecular Weight497.16 g/mol
Exact Mass496.34
IUPAC Name[1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride
SMILESCCCCN(CCCC)CC(CCC(=O)N(CCCC)CCCC)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C28H48N2O3.ClH/c1-5-9-20-29(21-10-6-2)24-26(33-28(32)25-16-14-13-15-17-25)18-19-27(31)30(22-11-7-3)23-12-8-4;/h13-17,26H,5-12,18-24H2,1-4H3;1H
InChIKeyGFOFSEOBUQFFLH-UHFFFAOYSA-N
XLogP6.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.16
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride?
The IUPAC name of [1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride (CID 3050011) is [1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride.
What is the SMILES notation for [1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride?
The canonical SMILES for [1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride is CCCCN(CCCC)CC(CCC(=O)N(CCCC)CCCC)OC(=O)c1ccccc1.Cl.
What is the InChIKey of [1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride?
The InChIKey is GFOFSEOBUQFFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O3.ClH/c1-5-9-20-29(21-10-6-2)24-26(33-28(32)25-16-14-13-15-17-25)18-19-27(31)30(22-11-7-3)23-12-8-4;/h13-17,26H,5-12,18-24H2,1-4H3;1H.
What are the key properties of [1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride?
[1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride has a molecular weight of 497.16 g/mol, XLogP of 6.74, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate;hydrochloride is sourced from PubChem (CID 3050011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).