N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide

C19H18ClN3O2 — CID 47941338

IUPACN-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C19H18ClN3O2/c1-12(2)17(23-18(24)13-6-4-3-5-7-13)19(25)22-15-8-9-16(20)14(10-15)11-21/h3-10,12,17H,1-2H3,(H,22,25)(H,23,24)
InChIKeyDICMMQVNDBTHLH-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.60
Rot. Bonds5

About N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide

N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 47941338) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID47941338
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC NameN-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C19H18ClN3O2/c1-12(2)17(23-18(24)13-6-4-3-5-7-13)19(25)22-15-8-9-16(20)14(10-15)11-21/h3-10,12,17H,1-2H3,(H,22,25)(H,23,24)
InChIKeyDICMMQVNDBTHLH-UHFFFAOYSA-N
XLogP3.60
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944695
2-amino-N-(4-chloro-3-cyanophenyl)propanamide
CID 43703829
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2551732
N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
N-(4-chloro-3-cyanophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196264
4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18286754
2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2547276
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55915830
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
4-tert-butyl-N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7611252
N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 36939455
N-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]benzamide
CID 24638933

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 47941338) is N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(C#N)c1.
What is the InChIKey of N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is DICMMQVNDBTHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-12(2)17(23-18(24)13-6-4-3-5-7-13)19(25)22-15-8-9-16(20)14(10-15)11-21/h3-10,12,17H,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 355.83 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 47941338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).