4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide

C21H23N3O2 — CID 23648449

IUPAC4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C21H23N3O2/c1-14(2)12-19(21(26)24-11-10-22)18-5-3-4-17(13-18)15-6-8-16(9-7-15)20(23)25/h3-9,13-14,19H,11-12H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyUPARRLOVIJKCQH-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.22
Rot. Bonds7

About 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide

4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide (PubChem CID 23648449) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide
PubChem CID23648449
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C21H23N3O2/c1-14(2)12-19(21(26)24-11-10-22)18-5-3-4-17(13-18)15-6-8-16(9-7-15)20(23)25/h3-9,13-14,19H,11-12H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyUPARRLOVIJKCQH-UHFFFAOYSA-N
XLogP3.22
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide?
The IUPAC name of 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide (CID 23648449) is 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide?
The canonical SMILES for 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide?
The InChIKey is UPARRLOVIJKCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14(2)12-19(21(26)24-11-10-22)18-5-3-4-17(13-18)15-6-8-16(9-7-15)20(23)25/h3-9,13-14,19H,11-12H2,1-2H3,(H2,23,25)(H,24,26).
What are the key properties of 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide?
4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide has a molecular weight of 349.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzamide is sourced from PubChem (CID 23648449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).