2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate

C19H32N2O4 — CID 19668

IUPAC2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCOCCN(CC)CC)cc1N
InChIInChI=1S/C19H32N2O4/c1-4-7-11-24-18-9-8-16(15-17(18)20)19(22)25-14-13-23-12-10-21(5-2)6-3/h8-9,15H,4-7,10-14,20H2,1-3H3
InChIKeyCXYOBRKOFHQONJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.96
Rot. Bonds13

About 2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate

2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate (PubChem CID 19668) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate.

Molecular Properties

Compound Name2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate
PubChem CID19668
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCOCCN(CC)CC)cc1N
InChIInChI=1S/C19H32N2O4/c1-4-7-11-24-18-9-8-16(15-17(18)20)19(22)25-14-13-23-12-10-21(5-2)6-3/h8-9,15H,4-7,10-14,20H2,1-3H3
InChIKeyCXYOBRKOFHQONJ-UHFFFAOYSA-N
XLogP2.96
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Proparacaine
CID 4935
Proparacaine Hydrochloride
CID 517321
1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester
CID 653314
Metabutoxycaine
CID 19247
3-Amino-4-methoxybenzoic acid
CID 17823
Metabutoxycaine hydrochloride
CID 3047773
Dimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate
CID 131953424
11,12-Dihydro-4-methoxydibenz(b,f)(1,4)oxazepine-8-carboxylate
CID 339237
Methyl 4-methoxy-3-[[4-[(2-methoxy-5-methoxycarbonylanilino)methyl]phenyl]methylamino]benzoate
CID 11408656
Methyl 3-Amino-4-methoxybenzoate
CID 2734814
3-(2,2-Dimethyl-dodecanoylamino)-4-methoxy-benzoic acid methyl ester
CID 44288573
4-Methoxy-3-octadec-9-enoylamino-benzoic acid methyl ester
CID 44288719

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate?
The IUPAC name of 2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate (CID 19668) is 2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate.
What is the SMILES notation for 2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate?
The canonical SMILES for 2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate is CCCCOc1ccc(C(=O)OCCOCCN(CC)CC)cc1N.
What is the InChIKey of 2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate?
The InChIKey is CXYOBRKOFHQONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-4-7-11-24-18-9-8-16(15-17(18)20)19(22)25-14-13-23-12-10-21(5-2)6-3/h8-9,15H,4-7,10-14,20H2,1-3H3.
What are the key properties of 2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate?
2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate has a molecular weight of 352.48 g/mol, XLogP of 2.96, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate is sourced from PubChem (CID 19668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).