methyl 4-(diethylamino)-3-ethoxybenzoate

C14H21NO3 — CID 168966387

IUPACmethyl 4-(diethylamino)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC)ccc1N(CC)CC
InChIInChI=1S/C14H21NO3/c1-5-15(6-2)12-9-8-11(14(16)17-4)10-13(12)18-7-3/h8-10H,5-7H2,1-4H3
InChIKeyIKKHFTZRMHZGDY-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.72
Rot. Bonds6

About methyl 4-(diethylamino)-3-ethoxybenzoate

methyl 4-(diethylamino)-3-ethoxybenzoate (PubChem CID 168966387) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-(diethylamino)-3-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(diethylamino)-3-ethoxybenzoate
PubChem CID168966387
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 4-(diethylamino)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC)ccc1N(CC)CC
InChIInChI=1S/C14H21NO3/c1-5-15(6-2)12-9-8-11(14(16)17-4)10-13(12)18-7-3/h8-10H,5-7H2,1-4H3
InChIKeyIKKHFTZRMHZGDY-UHFFFAOYSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
methyl 3-(diethylamino)-4-isocyanatobenzoate
CID 169352498
methyl 3-ethoxybenzoate
CID 3267781
methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
CID 61437988
methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate
CID 145289554
methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate
CID 168637047
methyl 4-ethoxy-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 154854437
methyl 4-[(carbamothioylhydrazinylidene)methyl]-3-ethoxybenzoate
CID 168535859
ethyl 3,4-diethoxybenzoate
CID 586407
methyl 4-[(2-ethoxy-4-fluorophenyl)carbamoyl]benzoate
CID 87006117

Frequently Asked Questions

What is the IUPAC name of methyl 4-(diethylamino)-3-ethoxybenzoate?
The IUPAC name of methyl 4-(diethylamino)-3-ethoxybenzoate (CID 168966387) is methyl 4-(diethylamino)-3-ethoxybenzoate.
What is the SMILES notation for methyl 4-(diethylamino)-3-ethoxybenzoate?
The canonical SMILES for methyl 4-(diethylamino)-3-ethoxybenzoate is CCOc1cc(C(=O)OC)ccc1N(CC)CC.
What is the InChIKey of methyl 4-(diethylamino)-3-ethoxybenzoate?
The InChIKey is IKKHFTZRMHZGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-15(6-2)12-9-8-11(14(16)17-4)10-13(12)18-7-3/h8-10H,5-7H2,1-4H3.
What are the key properties of methyl 4-(diethylamino)-3-ethoxybenzoate?
methyl 4-(diethylamino)-3-ethoxybenzoate has a molecular weight of 251.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(diethylamino)-3-ethoxybenzoate is sourced from PubChem (CID 168966387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).