2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate

C18H30N2O3 — CID 177300575

IUPAC2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
SMILESCCCCNc1ccc(C(=O)OCCN(CC)CC)cc1OC
InChIInChI=1S/C18H30N2O3/c1-5-8-11-19-16-10-9-15(14-17(16)22-4)18(21)23-13-12-20(6-2)7-3/h9-10,14,19H,5-8,11-13H2,1-4H3
InChIKeyFCKVHXBTVRILNT-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.41
Rot. Bonds11

About 2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate

2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate (PubChem CID 177300575) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
PubChem CID177300575
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
SMILESCCCCNc1ccc(C(=O)OCCN(CC)CC)cc1OC
InChIInChI=1S/C18H30N2O3/c1-5-8-11-19-16-10-9-15(14-17(16)22-4)18(21)23-13-12-20(6-2)7-3/h9-10,14,19H,5-8,11-13H2,1-4H3
InChIKeyFCKVHXBTVRILNT-UHFFFAOYSA-N
XLogP3.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 3-methoxy-4-(octylamino)benzoate
CID 54751925
2-(diethylamino)ethyl 4-(butylamino)-2-methoxybenzoate
CID 23623505
2-(diethylamino)ethyl 4-butoxy-3-ethoxybenzoate
CID 23423702
2-(diethylamino)ethyl 3-hydroxy-4-methoxybenzoate;hydrochloride
CID 2853546
4-(butylamino)-3-methoxy-N-methylbenzamide
CID 178010173
2-(diethylamino)ethyl 3,4,5-trimethoxybenzoate
CID 20292
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948
2-(diethylamino)ethyl 3,4-diethoxybenzoate
CID 23423700
ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
CID 61306021
2-(dimethylamino)ethyl 4-(butylamino)-3-nitrobenzoate
CID 57397465
2-(diethylamino)ethyl 3-amino-4-propoxybenzoate;trihydrochloride
CID 67947052
2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate;hydrochloride
CID 3083884

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate (CID 177300575) is 2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate is CCCCNc1ccc(C(=O)OCCN(CC)CC)cc1OC.
What is the InChIKey of 2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate?
The InChIKey is FCKVHXBTVRILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-5-8-11-19-16-10-9-15(14-17(16)22-4)18(21)23-13-12-20(6-2)7-3/h9-10,14,19H,5-8,11-13H2,1-4H3.
What are the key properties of 2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate?
2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate has a molecular weight of 322.45 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate is sourced from PubChem (CID 177300575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).