[4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate

C15H22N2O4 — CID 81394218

IUPAC[4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCCCC(=O)N(C)C
InChIInChI=1S/C15H22N2O4/c1-4-20-12-8-5-7-11(16)14(12)15(19)21-10-6-9-13(18)17(2)3/h5,7-8H,4,6,9-10,16H2,1-3H3
InChIKeyAPBGQOPDLVASEE-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.69
Rot. Bonds7

About [4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate

[4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate (PubChem CID 81394218) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate.

Molecular Properties

Compound Name[4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate
PubChem CID81394218
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCCCC(=O)N(C)C
InChIInChI=1S/C15H22N2O4/c1-4-20-12-8-5-7-11(16)14(12)15(19)21-10-6-9-13(18)17(2)3/h5,7-8H,4,6,9-10,16H2,1-3H3
InChIKeyAPBGQOPDLVASEE-UHFFFAOYSA-N
XLogP1.69
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.69
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'}

Analyze [4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate 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

3,3-dimethylbutyl 2-amino-6-ethoxybenzoate
CID 81414040
2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate
CID 81396529
[2-(diethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate
CID 81394370
2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate
CID 106728861
2-chloro-6-[4-(dimethylamino)-4-oxobutoxy]benzoic acid
CID 113276802
N,N-dimethyl-4-naphthalen-1-yloxybutanamide
CID 60769263
3-methylbutan-2-yl 2-amino-6-ethoxybenzoate
CID 81414285
methyl 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
2-(2-amino-6-ethoxybenzoyl)oxypropanoic acid
CID 81413977
methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate
CID 107341796
2-ethoxyethyl 2-amino-6-methoxybenzoate
CID 81414860
4-[2-[(1S)-1-hydroxypropyl]phenoxy]-N,N-dimethylbutanamide
CID 55189164

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate?
The IUPAC name of [4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate (CID 81394218) is [4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate.
What is the SMILES notation for [4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate?
The canonical SMILES for [4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate is CCOc1cccc(N)c1C(=O)OCCCC(=O)N(C)C.
What is the InChIKey of [4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate?
The InChIKey is APBGQOPDLVASEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-20-12-8-5-7-11(16)14(12)15(19)21-10-6-9-13(18)17(2)3/h5,7-8H,4,6,9-10,16H2,1-3H3.
What are the key properties of [4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate?
[4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate is sourced from PubChem (CID 81394218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).