8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride

C22H38ClNO5 — CID 6917843

IUPAC8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cl
InChIInChI=1S/C22H37NO5.ClH/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4;/h16-17H,6-15H2,1-5H3;1H
InChIKeyKFJZVXKPPQIYCG-UHFFFAOYSA-N
MW432.00 g/mol
LogP4.97
Rot. Bonds15

About 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride

8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride (PubChem CID 6917843) has the molecular formula C22H38ClNO5 and a molecular weight of 432.00 g/mol. Its IUPAC name is 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Name8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride
PubChem CID6917843
Molecular FormulaC22H38ClNO5
Molecular Weight432.00 g/mol
Exact Mass431.24
IUPAC Name8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cl
InChIInChI=1S/C22H37NO5.ClH/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4;/h16-17H,6-15H2,1-5H3;1H
InChIKeyKFJZVXKPPQIYCG-UHFFFAOYSA-N
XLogP4.97
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.00
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dilazep
CID 3074
Mebeverine
CID 4031
Trimebutine
CID 5573
Mebeverine Hydrochloride
CID 17683
Trimebutine Maleate
CID 5388977
Methyl 3,4,5-trimethoxybenzoate
CID 15956
Hexobendine
CID 5777
8-(N,N-diethylamino)octyl-3,4,5-trimethoxybenzoate
CID 5494
Dilazep dihydrochloride
CID 6419915
Ethyl 3,4,5-Trimethoxybenzoate
CID 231162
Amoproxan
CID 31473
Pervilleine B
CID 44576220

Frequently Asked Questions

What is the IUPAC name of 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride?
The IUPAC name of 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride (CID 6917843) is 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride.
What is the SMILES notation for 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride?
The canonical SMILES for 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride is CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1.Cl.
What is the InChIKey of 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride?
The InChIKey is KFJZVXKPPQIYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5.ClH/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4;/h16-17H,6-15H2,1-5H3;1H.
What are the key properties of 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride?
8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride has a molecular weight of 432.00 g/mol, XLogP of 4.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylamino)octyl 3,4,5-trimethoxybenzoate;hydrochloride is sourced from PubChem (CID 6917843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).