1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one

C20H26N2O2 — CID 82256734

IUPAC1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one
SMILESCCOc1ccc(C(=O)C(CC)N(CC)c2ccccc2)cc1N
InChIInChI=1S/C20H26N2O2/c1-4-18(22(5-2)16-10-8-7-9-11-16)20(23)15-12-13-19(24-6-3)17(21)14-15/h7-14,18H,4-6,21H2,1-3H3
InChIKeyUILGCDZNAWDEQL-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.16
Rot. Bonds8

About 1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one

1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one (PubChem CID 82256734) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one
PubChem CID82256734
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one
SMILESCCOc1ccc(C(=O)C(CC)N(CC)c2ccccc2)cc1N
InChIInChI=1S/C20H26N2O2/c1-4-18(22(5-2)16-10-8-7-9-11-16)20(23)15-12-13-19(24-6-3)17(21)14-15/h7-14,18H,4-6,21H2,1-3H3
InChIKeyUILGCDZNAWDEQL-UHFFFAOYSA-N
XLogP4.16
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82256769
2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
CID 82256759
3-amino-4-ethoxy-N-ethyl-N-(2-methylbutyl)benzamide
CID 79477369
1-(3-amino-4-ethoxyphenyl)-2-(tert-butylamino)propan-1-one
CID 82258520
1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one
CID 82258509
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
2-chloro-1-(3,4-diethoxyphenyl)butan-1-one
CID 82254834
3-amino-4-ethoxy-N-(1-hydroxybutan-2-yl)benzamide
CID 61094806
3-amino-4-ethoxy-N-ethyl-N-propylbenzamide
CID 61094577
3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid
CID 82256712
3-amino-N-cyclopropyl-4-ethoxy-N-ethylbenzamide
CID 61095549
(Z)-3-(3-amino-4-ethoxyphenyl)-N-methyl-N-phenylprop-2-enamide
CID 82153763

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one?
The IUPAC name of 1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one (CID 82256734) is 1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one.
What is the SMILES notation for 1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one?
The canonical SMILES for 1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one is CCOc1ccc(C(=O)C(CC)N(CC)c2ccccc2)cc1N.
What is the InChIKey of 1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one?
The InChIKey is UILGCDZNAWDEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-4-18(22(5-2)16-10-8-7-9-11-16)20(23)15-12-13-19(24-6-3)17(21)14-15/h7-14,18H,4-6,21H2,1-3H3.
What are the key properties of 1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one?
1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one has a molecular weight of 326.44 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one is sourced from PubChem (CID 82256734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).