N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C21H25F2N3O2 — CID 55780216

IUPACN-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCc1cc(N(C)C)ccc1NC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C
InChIInChI=1S/C21H25F2N3O2/c1-12(2)19(25-20(27)18-15(22)7-6-8-16(18)23)21(28)24-17-10-9-14(26(4)5)11-13(17)3/h6-12,19H,1-5H3,(H,24,28)(H,25,27)
InChIKeyVIXCJYYYWWKPGY-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.73
Rot. Bonds6

About N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 55780216) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID55780216
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC NameN-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCc1cc(N(C)C)ccc1NC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C
InChIInChI=1S/C21H25F2N3O2/c1-12(2)19(25-20(27)18-15(22)7-6-8-16(18)23)21(28)24-17-10-9-14(26(4)5)11-13(17)3/h6-12,19H,1-5H3,(H,24,28)(H,25,27)
InChIKeyVIXCJYYYWWKPGY-UHFFFAOYSA-N
XLogP3.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138404
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51148391
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55335505
N-[1-[4-(dimethylamino)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 78776471
2,6-difluoro-N-[3-methyl-1-(3-methylanilino)-1-oxobutan-2-yl]benzamide
CID 43006925
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
2-chloro-N-[4-(dimethylamino)-2-methylphenyl]propanamide
CID 43696996
(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]-3-methylbutanamide
CID 61156017
2-amino-N-[4-(dimethylamino)-2-methylphenyl]-3-methylbutanamide
CID 43700591
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42910277
N-[(2R)-1-[[3-(dimethylamino)-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 94145988
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 55780216) is N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is Cc1cc(N(C)C)ccc1NC(=O)C(NC(=O)c1c(F)cccc1F)C(C)C.
What is the InChIKey of N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is VIXCJYYYWWKPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-12(2)19(25-20(27)18-15(22)7-6-8-16(18)23)21(28)24-17-10-9-14(26(4)5)11-13(17)3/h6-12,19H,1-5H3,(H,24,28)(H,25,27).
What are the key properties of N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 389.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylamino)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 55780216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).