3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

C19H28N2O4S — CID 113118428

IUPAC3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCN(Cc1ccccc1C)C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N2O4S/c1-4-21(18-10-12-26(24,25)14-18)19(23)9-11-20(16(3)22)13-17-8-6-5-7-15(17)2/h5-8,18H,4,9-14H2,1-3H3
InChIKeyWFOMRLODVRCAHX-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.77
Rot. Bonds7

About 3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (PubChem CID 113118428) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
PubChem CID113118428
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCN(Cc1ccccc1C)C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N2O4S/c1-4-21(18-10-12-26(24,25)14-18)19(23)9-11-20(16(3)22)13-17-8-6-5-7-15(17)2/h5-8,18H,4,9-14H2,1-3H3
InChIKeyWFOMRLODVRCAHX-UHFFFAOYSA-N
XLogP1.77
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-acetyl-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 113167317
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113119455
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-ethyl-N-phenylpropanamide
CID 113121660
3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113126878
3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
CID 120608067
3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113127233
3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113128927
3-(N-acetyl-2-ethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113125203
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenylsulfanylpropanamide
CID 94814769
2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 113163805
2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26011510
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(2-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 55648628

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The IUPAC name of 3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (CID 113118428) is 3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.
What is the SMILES notation for 3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The canonical SMILES for 3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is CCN(C(=O)CCN(Cc1ccccc1C)C(C)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The InChIKey is WFOMRLODVRCAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-4-21(18-10-12-26(24,25)14-18)19(23)9-11-20(16(3)22)13-17-8-6-5-7-15(17)2/h5-8,18H,4,9-14H2,1-3H3.
What are the key properties of 3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide has a molecular weight of 380.51 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is sourced from PubChem (CID 113118428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).