2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide

C15H18BrN3O — CID 47107181

IUPAC2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCc1cc(NCC(=O)NC(C)(C#N)C2CC2)ccc1Br
InChIInChI=1S/C15H18BrN3O/c1-10-7-12(5-6-13(10)16)18-8-14(20)19-15(2,9-17)11-3-4-11/h5-7,11,18H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyYTAUOCQBEZIFTE-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.98
Rot. Bonds5

About 2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide

2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide (PubChem CID 47107181) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
PubChem CID47107181
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCc1cc(NCC(=O)NC(C)(C#N)C2CC2)ccc1Br
InChIInChI=1S/C15H18BrN3O/c1-10-7-12(5-6-13(10)16)18-8-14(20)19-15(2,9-17)11-3-4-11/h5-7,11,18H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyYTAUOCQBEZIFTE-UHFFFAOYSA-N
XLogP2.98
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-acetamido-4-methylanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 94630869
N-(1-cyano-1-cyclopropylethyl)-2-[4-fluoro-3-(trifluoromethyl)anilino]acetamide
CID 51095929
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,4-dimethylanilino)acetamide
CID 37473194
N-(1-cyano-1-cyclopropylethyl)-2-(3,5-dichloroanilino)acetamide
CID 47109692
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-methyl-3-(tetrazol-1-yl)anilino]acetamide
CID 33011990
2-(benzhydrylamino)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7531377
N-(1-cyano-1-cyclopropylethyl)-2-(2,5-dichloroanilino)acetamide
CID 43015950
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
2-(4-bromo-3-methylanilino)-N-(oxan-4-yl)acetamide
CID 63098146
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-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]acetamide
CID 94498516

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide?
The IUPAC name of 2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide (CID 47107181) is 2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide?
The canonical SMILES for 2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide is Cc1cc(NCC(=O)NC(C)(C#N)C2CC2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide?
The InChIKey is YTAUOCQBEZIFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-10-7-12(5-6-13(10)16)18-8-14(20)19-15(2,9-17)11-3-4-11/h5-7,11,18H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide?
2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide has a molecular weight of 336.23 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide is sourced from PubChem (CID 47107181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).