4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate

C19H29NO6 — CID 15788451

IUPAC4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate
SMILESCCOC(=O)Oc1ccc(C(=O)OCCCCN(CC)CC)cc1OC
InChIInChI=1S/C19H29NO6/c1-5-20(6-2)12-8-9-13-25-18(21)15-10-11-16(17(14-15)23-4)26-19(22)24-7-3/h10-11,14H,5-9,12-13H2,1-4H3
InChIKeyKPXPKYSGQBHMQE-UHFFFAOYSA-N
MW367.44 g/mol
LogP3.51
Rot. Bonds11

About 4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate

4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate (PubChem CID 15788451) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is 4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate.

Molecular Properties

Compound Name4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate
PubChem CID15788451
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate
SMILESCCOC(=O)Oc1ccc(C(=O)OCCCCN(CC)CC)cc1OC
InChIInChI=1S/C19H29NO6/c1-5-20(6-2)12-8-9-13-25-18(21)15-10-11-16(17(14-15)23-4)26-19(22)24-7-3/h10-11,14H,5-9,12-13H2,1-4H3
InChIKeyKPXPKYSGQBHMQE-UHFFFAOYSA-N
XLogP3.51
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(dimethylamino)propyl 4-ethoxycarbonyloxy-3-methoxybenzoate chloride
CID 53347168
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
2-(diethylamino)ethyl 3,4-diethoxybenzoate
CID 23423700
2-(diethylamino)ethyl 3-hydroxy-4-methoxybenzoate;hydrochloride
CID 2853546
4-(diethylamino)butyl 4-aminobenzoate;hydrochloride
CID 131875080
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
CID 23423702
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate?
The IUPAC name of 4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate (CID 15788451) is 4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate.
What is the SMILES notation for 4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate?
The canonical SMILES for 4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate is CCOC(=O)Oc1ccc(C(=O)OCCCCN(CC)CC)cc1OC.
What is the InChIKey of 4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate?
The InChIKey is KPXPKYSGQBHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6/c1-5-20(6-2)12-8-9-13-25-18(21)15-10-11-16(17(14-15)23-4)26-19(22)24-7-3/h10-11,14H,5-9,12-13H2,1-4H3.
What are the key properties of 4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate?
4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate has a molecular weight of 367.44 g/mol, XLogP of 3.51, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate is sourced from PubChem (CID 15788451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).