4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide

C20H20ClN3O2 — CID 2523193

IUPAC4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H20ClN3O2/c1-3-13(2)18(24-19(25)15-6-8-16(21)9-7-15)20(26)23-17-10-4-14(12-22)5-11-17/h4-11,13,18H,3H2,1-2H3,(H,23,26)(H,24,25)/t13-,18-/m1/s1
InChIKeyVXDYQTHDSLQYSL-FZKQIMNGSA-N
MW369.85 g/mol
LogP3.99
Rot. Bonds6

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

4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 2523193) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID2523193
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H20ClN3O2/c1-3-13(2)18(24-19(25)15-6-8-16(21)9-7-15)20(26)23-17-10-4-14(12-22)5-11-17/h4-11,13,18H,3H2,1-2H3,(H,23,26)(H,24,25)/t13-,18-/m1/s1
InChIKeyVXDYQTHDSLQYSL-FZKQIMNGSA-N
XLogP3.99
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827276
2-[[2-[(4-chlorobenzoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 119171288
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
4-chloro-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 74292353
4-chloro-N-[3-methyl-1-[4-[(2-morpholin-4-ylacetyl)amino]anilino]-1-oxopentan-2-yl]benzamide
CID 24620522
4-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 119504568
N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide (CID 2523193) is 4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide is CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is VXDYQTHDSLQYSL-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-3-13(2)18(24-19(25)15-6-8-16(21)9-7-15)20(26)23-17-10-4-14(12-22)5-11-17/h4-11,13,18H,3H2,1-2H3,(H,23,26)(H,24,25)/t13-,18-/m1/s1.
What are the key properties of 4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide?
4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 369.85 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 2523193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).