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

C25H34N2O4 — CID 43011675

IUPACN-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCCOc1ccc(C(C)NC(=O)C(NC(=O)c2ccccc2C)C(C)C)cc1OCC
InChIInChI=1S/C25H34N2O4/c1-7-30-21-14-13-19(15-22(21)31-8-2)18(6)26-25(29)23(16(3)4)27-24(28)20-12-10-9-11-17(20)5/h9-16,18,23H,7-8H2,1-6H3,(H,26,29)(H,27,28)
InChIKeyQSTQKTSIYXHCEZ-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.42
Rot. Bonds10

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

N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 43011675) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID43011675
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC NameN-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCCOc1ccc(C(C)NC(=O)C(NC(=O)c2ccccc2C)C(C)C)cc1OCC
InChIInChI=1S/C25H34N2O4/c1-7-30-21-14-13-19(15-22(21)31-8-2)18(6)26-25(29)23(16(3)4)27-24(28)20-12-10-9-11-17(20)5/h9-16,18,23H,7-8H2,1-6H3,(H,26,29)(H,27,28)
InChIKeyQSTQKTSIYXHCEZ-UHFFFAOYSA-N
XLogP4.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55942577
2-chloro-N-[1-[1-(4-ethoxy-3-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46448294
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylbenzamide
CID 46649898
2-methyl-N-[(2S)-3-methyl-1-[[(1S)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]benzamide
CID 34763220
2-methyl-N-[3-methyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]benzamide
CID 43011329
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(trifluoromethyl)benzamide
CID 2573137
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
N-[(Z)-3-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 100509416
N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51709372
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
N-[(2S)-1-[[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 99845714
N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 78771810

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 43011675) is N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is CCOc1ccc(C(C)NC(=O)C(NC(=O)c2ccccc2C)C(C)C)cc1OCC.
What is the InChIKey of N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is QSTQKTSIYXHCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-7-30-21-14-13-19(15-22(21)31-8-2)18(6)26-25(29)23(16(3)4)27-24(28)20-12-10-9-11-17(20)5/h9-16,18,23H,7-8H2,1-6H3,(H,26,29)(H,27,28).
What are the key properties of N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 426.56 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 43011675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).