N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide

C23H21N5O2 — CID 156906889

IUPACN-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide
SMILESCCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C23H21N5O2/c1-2-22(29)24-18-12-14-19(15-13-18)27(16-17-8-4-3-5-9-17)23(30)28-21-11-7-6-10-20(21)25-26-28/h3-15H,2,16H2,1H3,(H,24,29)
InChIKeyVICFNAUYYDITHU-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.45
Rot. Bonds5

About N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide

N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide (PubChem CID 156906889) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide
PubChem CID156906889
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide
SMILESCCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C23H21N5O2/c1-2-22(29)24-18-12-14-19(15-13-18)27(16-17-8-4-3-5-9-17)23(30)28-21-11-7-6-10-20(21)25-26-28/h3-15H,2,16H2,1H3,(H,24,29)
InChIKeyVICFNAUYYDITHU-UHFFFAOYSA-N
XLogP4.45
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide?
The IUPAC name of N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide (CID 156906889) is N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide.
What is the SMILES notation for N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide?
The canonical SMILES for N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide is CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide?
The InChIKey is VICFNAUYYDITHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-2-22(29)24-18-12-14-19(15-13-18)27(16-17-8-4-3-5-9-17)23(30)28-21-11-7-6-10-20(21)25-26-28/h3-15H,2,16H2,1H3,(H,24,29).
What are the key properties of N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide?
N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-(propanoylamino)phenyl]benzotriazole-1-carboxamide is sourced from PubChem (CID 156906889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).