N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C26H36N2O5 — CID 55337522

IUPACN-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCCc2ccc(OCC)c(OCC)c2)C(C)C)cc1
InChIInChI=1S/C26H36N2O5/c1-6-31-21-12-10-20(11-13-21)25(29)28-24(18(4)5)26(30)27-16-15-19-9-14-22(32-7-2)23(17-19)33-8-3/h9-14,17-18,24H,6-8,15-16H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyJPJCIIZITVQOKY-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.00
Rot. Bonds13

About N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 55337522) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID55337522
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC NameN-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCCc2ccc(OCC)c(OCC)c2)C(C)C)cc1
InChIInChI=1S/C26H36N2O5/c1-6-31-21-12-10-20(11-13-21)25(29)28-24(18(4)5)26(30)27-16-15-19-9-14-22(32-7-2)23(17-19)33-8-3/h9-14,17-18,24H,6-8,15-16H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyJPJCIIZITVQOKY-UHFFFAOYSA-N
XLogP4.00
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-ethoxy-N-[1-[(3-methoxy-4-propoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55632481
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55329551
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 26120167
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 55337522) is N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(C(=O)NCCc2ccc(OCC)c(OCC)c2)C(C)C)cc1.
What is the InChIKey of N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is JPJCIIZITVQOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-6-31-21-12-10-20(11-13-21)25(29)28-24(18(4)5)26(30)27-16-15-19-9-14-22(32-7-2)23(17-19)33-8-3/h9-14,17-18,24H,6-8,15-16H2,1-5H3,(H,27,30)(H,28,29).
What are the key properties of N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 456.58 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 55337522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).