4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide

C24H29N3O2 — CID 55387870

IUPAC4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C24H29N3O2/c1-16(2)21(23(29)26-20-12-6-17(7-13-20)14-15-25)27-22(28)18-8-10-19(11-9-18)24(3,4)5/h6-13,16,21H,14H2,1-5H3,(H,26,29)(H,27,28)
InChIKeyXHTCQERVPCVMKR-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.44
Rot. Bonds6

About 4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55387870) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55387870
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C24H29N3O2/c1-16(2)21(23(29)26-20-12-6-17(7-13-20)14-15-25)27-22(28)18-8-10-19(11-9-18)24(3,4)5/h6-13,16,21H,14H2,1-5H3,(H,26,29)(H,27,28)
InChIKeyXHTCQERVPCVMKR-UHFFFAOYSA-N
XLogP4.44
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]benzamide
CID 26374575
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4-tert-butyl-N-[3-methyl-1-oxo-1-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]butan-2-yl]benzamide
CID 55693805
2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide
CID 55544264
4-chloro-N-[(2R)-1-[4-(cyanomethyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 9260032
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
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N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2079994
4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 98001662
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55387870) is 4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is XHTCQERVPCVMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-16(2)21(23(29)26-20-12-6-17(7-13-20)14-15-25)27-22(28)18-8-10-19(11-9-18)24(3,4)5/h6-13,16,21H,14H2,1-5H3,(H,26,29)(H,27,28).
What are the key properties of 4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 391.52 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55387870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).