N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane

C25H42N4O5S — CID 142573328

IUPACN-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane
SMILESCCC.CCc1ccc(NC(=O)C(C)NC)cc1.CN(CCC(=O)NCC=O)C(=O)CC(S)C=O
InChIInChI=1S/C12H18N2O.C10H16N2O4S.C3H8/c1-4-10-5-7-11(8-6-10)14-12(15)9(2)13-3;1-12(10(16)6-8(17)7-14)4-2-9(15)11-3-5-13;1-3-2/h5-9,13H,4H2,1-3H3,(H,14,15);5,7-8,17H,2-4,6H2,1H3,(H,11,15);3H2,1-2H3
InChIKeyDLQSGJLKVGFSQF-UHFFFAOYSA-N
MW510.70 g/mol
LogP2.25
Rot. Bonds12

About N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane

N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane (PubChem CID 142573328) has the molecular formula C25H42N4O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane
PubChem CID142573328
Molecular FormulaC25H42N4O5S
Molecular Weight510.70 g/mol
Exact Mass510.29
IUPAC NameN-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane
SMILESCCC.CCc1ccc(NC(=O)C(C)NC)cc1.CN(CCC(=O)NCC=O)C(=O)CC(S)C=O
InChIInChI=1S/C12H18N2O.C10H16N2O4S.C3H8/c1-4-10-5-7-11(8-6-10)14-12(15)9(2)13-3;1-12(10(16)6-8(17)7-14)4-2-9(15)11-3-5-13;1-3-2/h5-9,13H,4H2,1-3H3,(H,14,15);5,7-8,17H,2-4,6H2,1H3,(H,11,15);3H2,1-2H3
InChIKeyDLQSGJLKVGFSQF-UHFFFAOYSA-N
XLogP2.25
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate
CID 172576676
N-[2-[[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide;molecular hydrogen;propane
CID 155714678
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
(2S)-N-(4-butylphenyl)-2-(methylamino)propanamide
CID 94434276
3-[acetyl(butan-2-yl)amino]-N-(4-ethylphenyl)propanamide
CID 113116212
N-[1-[[2-(4-ethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N'-methyl-N'-(3-methylbutyl)pentanediamide
CID 178093759
2-(2,6-diethylanilino)-N-(4-ethylphenyl)propanamide
CID 13252290
N-(4-bromophenyl)-2-(4-ethylanilino)propanamide
CID 46799470
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(4-ethylphenyl)propanamide
CID 24537281
2-(methylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 60638794
(2R)-2-(4-ethylanilino)-N-prop-2-enylpropanamide
CID 28843279
3-(4-ethylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578837

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane?
The IUPAC name of N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane (CID 142573328) is N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane.
What is the SMILES notation for N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane?
The canonical SMILES for N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane is CCC.CCc1ccc(NC(=O)C(C)NC)cc1.CN(CCC(=O)NCC=O)C(=O)CC(S)C=O.
What is the InChIKey of N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane?
The InChIKey is DLQSGJLKVGFSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.C10H16N2O4S.C3H8/c1-4-10-5-7-11(8-6-10)14-12(15)9(2)13-3;1-12(10(16)6-8(17)7-14)4-2-9(15)11-3-5-13;1-3-2/h5-9,13H,4H2,1-3H3,(H,14,15);5,7-8,17H,2-4,6H2,1H3,(H,11,15);3H2,1-2H3.
What are the key properties of N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane?
N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane has a molecular weight of 510.70 g/mol, XLogP of 2.25, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane is sourced from PubChem (CID 142573328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).