N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C14H21N3O2S — CID 39162031

IUPACN-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSCCC(=O)NCCN)cc1
InChIInChI=1S/C14H21N3O2S/c1-11-2-4-12(5-3-11)17-14(19)10-20-9-6-13(18)16-8-7-15/h2-5H,6-10,15H2,1H3,(H,16,18)(H,17,19)
InChIKeyXIMXFYHFLYVPDE-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.13
Rot. Bonds8

About N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 39162031) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID39162031
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSCCC(=O)NCCN)cc1
InChIInChI=1S/C14H21N3O2S/c1-11-2-4-12(5-3-11)17-14(19)10-20-9-6-13(18)16-8-7-15/h2-5H,6-10,15H2,1H3,(H,16,18)(H,17,19)
InChIKeyXIMXFYHFLYVPDE-UHFFFAOYSA-N
XLogP1.13
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
N-(2-aminoethyl)-N'-(4-methylphenyl)oxamide
CID 43315800
3-amino-N-(4-methylphenyl)propanamide;hydrochloride
CID 15558174
2-[2-(4-methylphenoxy)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731594
N-(4-methylphenyl)-2-[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl]sulfanylacetamide
CID 9141188
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731597
2-fluoro-N-[2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]ethyl]benzamide
CID 55982413
N-[2-(aminomethyl)cyclopentyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 119603715
4-[[2-(2-aminoethylsulfanyl)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 84552559
2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide
CID 102420404
2-(2,3-dihydroxypropylsulfanyl)-N-(4-methylphenyl)acetamide
CID 79682862

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 39162031) is N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CSCCC(=O)NCCN)cc1.
What is the InChIKey of N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is XIMXFYHFLYVPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11-2-4-12(5-3-11)17-14(19)10-20-9-6-13(18)16-8-7-15/h2-5H,6-10,15H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 295.41 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 39162031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).