4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide

C17H27N3O3 — CID 119503972

IUPAC4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCCNC)C(C)C)cc1
InChIInChI=1S/C17H27N3O3/c1-5-23-14-8-6-13(7-9-14)16(21)20-15(12(2)3)17(22)19-11-10-18-4/h6-9,12,15,18H,5,10-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyOTHQPULMOCRUFX-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.18
Rot. Bonds9

About 4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide

4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 119503972) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
PubChem CID119503972
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCCNC)C(C)C)cc1
InChIInChI=1S/C17H27N3O3/c1-5-23-14-8-6-13(7-9-14)16(21)20-15(12(2)3)17(22)19-11-10-18-4/h6-9,12,15,18H,5,10-11H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyOTHQPULMOCRUFX-UHFFFAOYSA-N
XLogP1.18
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55337522
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
4-ethoxy-N-[1-(1-methoxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 42988135

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide (CID 119503972) is 4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide is CCOc1ccc(C(=O)NC(C(=O)NCCNC)C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is OTHQPULMOCRUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-5-23-14-8-6-13(7-9-14)16(21)20-15(12(2)3)17(22)19-11-10-18-4/h6-9,12,15,18H,5,10-11H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide?
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 321.42 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 119503972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).