N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C25H34N2O5S — CID 43001783

IUPACN-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCCOc1ccc(CCNC(=O)C(CCSC)NC(=O)c2ccccc2OC)cc1OCC
InChIInChI=1S/C25H34N2O5S/c1-5-31-22-12-11-18(17-23(22)32-6-2)13-15-26-25(29)20(14-16-33-4)27-24(28)19-9-7-8-10-21(19)30-3/h7-12,17,20H,5-6,13-16H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyIAQLWQSIEOWWSJ-UHFFFAOYSA-N
MW474.62 g/mol
LogP3.70
Rot. Bonds14

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

N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 43001783) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID43001783
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC NameN-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCCOc1ccc(CCNC(=O)C(CCSC)NC(=O)c2ccccc2OC)cc1OCC
InChIInChI=1S/C25H34N2O5S/c1-5-31-22-12-11-18(17-23(22)32-6-2)13-15-26-25(29)20(14-16-33-4)27-24(28)19-9-7-8-10-21(19)30-3/h7-12,17,20H,5-6,13-16H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyIAQLWQSIEOWWSJ-UHFFFAOYSA-N
XLogP3.70
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55752115
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]butan-2-yl]benzamide
CID 49208295
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43062435
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41153365
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 43062598
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]butan-2-yl]benzamide
CID 55693632

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 43001783) is N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is CCOc1ccc(CCNC(=O)C(CCSC)NC(=O)c2ccccc2OC)cc1OCC.
What is the InChIKey of N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is IAQLWQSIEOWWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-5-31-22-12-11-18(17-23(22)32-6-2)13-15-26-25(29)20(14-16-33-4)27-24(28)19-9-7-8-10-21(19)30-3/h7-12,17,20H,5-6,13-16H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 474.62 g/mol, XLogP of 3.70, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 43001783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).