3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate

C20H31NO4 — CID 178081024

IUPAC3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate
SMILESCCN(CC)CCCOC(=O)c1ccc(COC2CCCCO2)cc1
InChIInChI=1S/C20H31NO4/c1-3-21(4-2)13-7-15-24-20(22)18-11-9-17(10-12-18)16-25-19-8-5-6-14-23-19/h9-12,19H,3-8,13-16H2,1-2H3
InChIKeySBDUFZLILIBAKB-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.62
Rot. Bonds10

About 3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate

3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate (PubChem CID 178081024) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate
PubChem CID178081024
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate
SMILESCCN(CC)CCCOC(=O)c1ccc(COC2CCCCO2)cc1
InChIInChI=1S/C20H31NO4/c1-3-21(4-2)13-7-15-24-20(22)18-11-9-17(10-12-18)16-25-19-8-5-6-14-23-19/h9-12,19H,3-8,13-16H2,1-2H3
InChIKeySBDUFZLILIBAKB-UHFFFAOYSA-N
XLogP3.62
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(oxan-2-yloxy)hexyl 4-hydroxybenzoate
CID 19959611
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
4-(diethylamino)butyl 4-aminobenzoate;hydrochloride
CID 131875080
4-(oxan-2-yloxymethyl)-N-[4-[4-[4-(oxan-2-yloxymethyl)-N-[4-[4-(oxan-2-yloxymethyl)phenyl]phenyl]anilino]phenyl]phenyl]-N-[4-[4-(oxan-2-yloxymethyl)phenyl]phenyl]aniline
CID 89394119
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
[4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)silanylium
CID 143652395
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
4-cyclohexylbutyl 4-propylbenzoate
CID 171776256
4-(oxan-2-yloxymethyl)-N-[4-[1-[4-[4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]ethyl]phenyl]-N-[4-(oxan-2-yloxymethyl)phenyl]aniline
CID 90246761

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate?
The IUPAC name of 3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate (CID 178081024) is 3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate.
What is the SMILES notation for 3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate?
The canonical SMILES for 3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate is CCN(CC)CCCOC(=O)c1ccc(COC2CCCCO2)cc1.
What is the InChIKey of 3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate?
The InChIKey is SBDUFZLILIBAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-3-21(4-2)13-7-15-24-20(22)18-11-9-17(10-12-18)16-25-19-8-5-6-14-23-19/h9-12,19H,3-8,13-16H2,1-2H3.
What are the key properties of 3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate?
3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate has a molecular weight of 349.47 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate is sourced from PubChem (CID 178081024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).