2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide

C17H22N4O2 — CID 94630869

IUPAC2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
SMILESCC(=O)Nc1cc(NCC(=O)N[C@](C)(C#N)C2CC2)ccc1C
InChIInChI=1S/C17H22N4O2/c1-11-4-7-14(8-15(11)20-12(2)22)19-9-16(23)21-17(3,10-18)13-5-6-13/h4,7-8,13,19H,5-6,9H2,1-3H3,(H,20,22)(H,21,23)/t17-/m1/s1
InChIKeyGTESTZIPBAMSFN-QGZVFWFLSA-N
MW314.39 g/mol
LogP2.17
Rot. Bonds6

About 2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide

2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide (PubChem CID 94630869) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide.

Molecular Properties

Compound Name2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
PubChem CID94630869
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
SMILESCC(=O)Nc1cc(NCC(=O)N[C@](C)(C#N)C2CC2)ccc1C
InChIInChI=1S/C17H22N4O2/c1-11-4-7-14(8-15(11)20-12(2)22)19-9-16(23)21-17(3,10-18)13-5-6-13/h4,7-8,13,19H,5-6,9H2,1-3H3,(H,20,22)(H,21,23)/t17-/m1/s1
InChIKeyGTESTZIPBAMSFN-QGZVFWFLSA-N
XLogP2.17
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide with MolForge

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Related Compounds

2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 47107181
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,4-dimethylanilino)acetamide
CID 37473194
N-(1-cyano-1-cyclopropylethyl)-2-[4-fluoro-3-(trifluoromethyl)anilino]acetamide
CID 51095929
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-methyl-3-(tetrazol-1-yl)anilino]acetamide
CID 33011990
N-(1-cyano-1-cyclopropylethyl)-2-(3,5-dichloroanilino)acetamide
CID 47109692
N-(1-cyano-1-cyclopropylethyl)-2-(2,5-dichloroanilino)acetamide
CID 43015950
2-(4-acetamidophenoxy)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7203447
2-(2-acetyl-5-fluoroanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 86788068
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,3,4-trifluoroanilino)acetamide
CID 51862267
2-(2-chloroanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 37471767
N-[4-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 60537249
N-[5-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-methylphenyl]acetamide
CID 60536365

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The IUPAC name of 2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide (CID 94630869) is 2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide.
What is the SMILES notation for 2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The canonical SMILES for 2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide is CC(=O)Nc1cc(NCC(=O)N[C@](C)(C#N)C2CC2)ccc1C.
What is the InChIKey of 2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The InChIKey is GTESTZIPBAMSFN-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-4-7-14(8-15(11)20-12(2)22)19-9-16(23)21-17(3,10-18)13-5-6-13/h4,7-8,13,19H,5-6,9H2,1-3H3,(H,20,22)(H,21,23)/t17-/m1/s1.
What are the key properties of 2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide has a molecular weight of 314.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide is sourced from PubChem (CID 94630869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).