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

C14H21N3O2S — CID 82032405

IUPACN-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1cccc(NC(=O)CSC(C)C(=O)NCCN)c1
InChIInChI=1S/C14H21N3O2S/c1-10-4-3-5-12(8-10)17-13(18)9-20-11(2)14(19)16-7-6-15/h3-5,8,11H,6-7,9,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyDYVHFJLPOZMIIS-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.13
Rot. Bonds7

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

N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 82032405) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID82032405
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1cccc(NC(=O)CSC(C)C(=O)NCCN)c1
InChIInChI=1S/C14H21N3O2S/c1-10-4-3-5-12(8-10)17-13(18)9-20-11(2)14(19)16-7-6-15/h3-5,8,11H,6-7,9,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyDYVHFJLPOZMIIS-UHFFFAOYSA-N
XLogP1.13
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetamide
CID 39162194
N-(3-chloro-4-methoxyphenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639801
3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
CID 26700100
4-amino-2-methyl-N-(3-methylphenyl)butanamide
CID 80542067
3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid
CID 82032975
2-(2-hydroxyethylsulfanyl)-N-(3-methylphenyl)propanamide
CID 42912749
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
3-hydroxy-N-(3-methylphenyl)butanamide
CID 16769880
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 46592950
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 82032405) is N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1cccc(NC(=O)CSC(C)C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is DYVHFJLPOZMIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-4-3-5-12(8-10)17-13(18)9-20-11(2)14(19)16-7-6-15/h3-5,8,11H,6-7,9,15H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide?
N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 295.41 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 82032405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).