ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate

C17H28N2O3 — CID 175060457

IUPACethyl 4-amino-3-butoxy-2-(diethylamino)benzoate
SMILESCCCCOc1c(N)ccc(C(=O)OCC)c1N(CC)CC
InChIInChI=1S/C17H28N2O3/c1-5-9-12-22-16-14(18)11-10-13(17(20)21-8-4)15(16)19(6-2)7-3/h10-11H,5-9,12,18H2,1-4H3
InChIKeyPGGQNOIKTYYYND-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.47
Rot. Bonds9

About ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate

ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate (PubChem CID 175060457) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-butoxy-2-(diethylamino)benzoate
PubChem CID175060457
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nameethyl 4-amino-3-butoxy-2-(diethylamino)benzoate
SMILESCCCCOc1c(N)ccc(C(=O)OCC)c1N(CC)CC
InChIInChI=1S/C17H28N2O3/c1-5-9-12-22-16-14(18)11-10-13(17(20)21-8-4)15(16)19(6-2)7-3/h10-11H,5-9,12,18H2,1-4H3
InChIKeyPGGQNOIKTYYYND-UHFFFAOYSA-N
XLogP3.47
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 4-amino-2,3-diethoxybenzoate
CID 69259222
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
2-(diethylamino)ethyl 3-amino-2-butoxybenzoate
CID 19247
4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid
CID 70524236
ethyl 2-amino-5-(dibutylamino)benzoate
CID 63425143
ethyl 8-butoxyquinoline-5-carboxylate
CID 96709879
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
ethyl 2-amino-5-[3-(dimethylamino)propoxy]benzoate
CID 61307433
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
ethyl 3-amino-2-[cyclopropylmethyl(ethyl)amino]benzoate
CID 112579017

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate?
The IUPAC name of ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate (CID 175060457) is ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate.
What is the SMILES notation for ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate?
The canonical SMILES for ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate is CCCCOc1c(N)ccc(C(=O)OCC)c1N(CC)CC.
What is the InChIKey of ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate?
The InChIKey is PGGQNOIKTYYYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-5-9-12-22-16-14(18)11-10-13(17(20)21-8-4)15(16)19(6-2)7-3/h10-11H,5-9,12,18H2,1-4H3.
What are the key properties of ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate?
ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate has a molecular weight of 308.42 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-butoxy-2-(diethylamino)benzoate is sourced from PubChem (CID 175060457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).