N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide

C16H23N3O — CID 51726807

IUPACN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide
SMILESCc1cc(C)cc(NCC(=O)N[C@](C)(C#N)C(C)C)c1
InChIInChI=1S/C16H23N3O/c1-11(2)16(5,10-17)19-15(20)9-18-14-7-12(3)6-13(4)8-14/h6-8,11,18H,9H2,1-5H3,(H,19,20)/t16-/m1/s1
InChIKeyXVPZECMFWQDZRA-MRXNPFEDSA-N
MW273.38 g/mol
LogP2.77
Rot. Bonds5

About N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide (PubChem CID 51726807) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide
PubChem CID51726807
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide
SMILESCc1cc(C)cc(NCC(=O)N[C@](C)(C#N)C(C)C)c1
InChIInChI=1S/C16H23N3O/c1-11(2)16(5,10-17)19-15(20)9-18-14-7-12(3)6-13(4)8-14/h6-8,11,18H,9H2,1-5H3,(H,19,20)/t16-/m1/s1
InChIKeyXVPZECMFWQDZRA-MRXNPFEDSA-N
XLogP2.77
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(4-methylanilino)acetamide
CID 94183956
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-fluoroanilino)acetamide
CID 51727361
2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 51883684
2-(2-acetamido-4,5-difluoroanilino)-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 95282516
2-(2-chloroanilino)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 43015934
2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 22104897
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(1-methyltetrazol-5-yl)anilino]acetamide
CID 94171709
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide
CID 95285313
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)anilino]acetamide
CID 95300249
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40664402
2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 95292352
2-(4-bromophenyl)sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669494

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide?
The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide (CID 51726807) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide?
The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide is Cc1cc(C)cc(NCC(=O)N[C@](C)(C#N)C(C)C)c1.
What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide?
The InChIKey is XVPZECMFWQDZRA-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23N3O/c1-11(2)16(5,10-17)19-15(20)9-18-14-7-12(3)6-13(4)8-14/h6-8,11,18H,9H2,1-5H3,(H,19,20)/t16-/m1/s1.
What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide?
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide has a molecular weight of 273.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide is sourced from PubChem (CID 51726807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).