N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide

C21H27NO — CID 1310863

IUPACN-benzyl-4-tert-butyl-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27NO/c1-16(2)22(15-17-9-7-6-8-10-17)20(23)18-11-13-19(14-12-18)21(3,4)5/h6-14,16H,15H2,1-5H3
InChIKeyWGQVADKBKJYNFJ-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.03
Rot. Bonds4

About N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide

N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide (PubChem CID 1310863) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-tert-butyl-N-propan-2-ylbenzamide
PubChem CID1310863
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC NameN-benzyl-4-tert-butyl-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27NO/c1-16(2)22(15-17-9-7-6-8-10-17)20(23)18-11-13-19(14-12-18)21(3,4)5/h6-14,16H,15H2,1-5H3
InChIKeyWGQVADKBKJYNFJ-UHFFFAOYSA-N
XLogP5.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide?
The IUPAC name of N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide (CID 1310863) is N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide is CC(C)N(Cc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide?
The InChIKey is WGQVADKBKJYNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-16(2)22(15-17-9-7-6-8-10-17)20(23)18-11-13-19(14-12-18)21(3,4)5/h6-14,16H,15H2,1-5H3.
What are the key properties of N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide?
N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide has a molecular weight of 309.45 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-tert-butyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 1310863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).