4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide

C21H22ClN3O2 — CID 9260032

IUPAC4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C21H22ClN3O2/c1-14(2)13-19(25-20(26)16-5-7-17(22)8-6-16)21(27)24-18-9-3-15(4-10-18)11-12-23/h3-10,14,19H,11,13H2,1-2H3,(H,24,27)(H,25,26)/t19-/m1/s1
InChIKeyRBXDVNPPWGBGBN-LJQANCHMSA-N
MW383.88 g/mol
LogP4.19
Rot. Bonds7

About 4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide

4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 9260032) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID9260032
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C21H22ClN3O2/c1-14(2)13-19(25-20(26)16-5-7-17(22)8-6-16)21(27)24-18-9-3-15(4-10-18)11-12-23/h3-10,14,19H,11,13H2,1-2H3,(H,24,27)(H,25,26)/t19-/m1/s1
InChIKeyRBXDVNPPWGBGBN-LJQANCHMSA-N
XLogP4.19
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331
4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55387870
4-chloro-N-[(2R)-1-(3-fluoroanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 9412555
3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55355112
4-chloro-N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 46537091
[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648864
4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]amino]methyl]-N-methylbenzamide
CID 55575717
4-chloro-N-[4-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]benzamide
CID 51064823
4-chloro-N-[(2R)-1-(2-ethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 8839518
2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55387910
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
4-[2-[(4-chlorobenzoyl)amino]propanoylamino]-N-methylbenzamide
CID 51147091

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 9260032) is 4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is RBXDVNPPWGBGBN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14(2)13-19(25-20(26)16-5-7-17(22)8-6-16)21(27)24-18-9-3-15(4-10-18)11-12-23/h3-10,14,19H,11,13H2,1-2H3,(H,24,27)(H,25,26)/t19-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide?
4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 383.88 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 9260032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).