N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide

C18H18N6O — CID 53180102

IUPACN-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide
SMILESCN(C)CCn1nnc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C18H18N6O/c1-23(2)9-10-24-17-8-5-14(11-16(17)21-22-24)18(25)20-15-6-3-13(12-19)4-7-15/h3-8,11H,9-10H2,1-2H3,(H,20,25)
InChIKeyKNPUSZQCIMCYMG-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.12
Rot. Bonds5

About N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide

N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide (PubChem CID 53180102) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide
PubChem CID53180102
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC NameN-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide
SMILESCN(C)CCn1nnc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C18H18N6O/c1-23(2)9-10-24-17-8-5-14(11-16(17)21-22-24)18(25)20-15-6-3-13(12-19)4-7-15/h3-8,11H,9-10H2,1-2H3,(H,20,25)
InChIKeyKNPUSZQCIMCYMG-UHFFFAOYSA-N
XLogP2.12
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide (CID 53180102) is N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide is CN(C)CCn1nnc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21.
What is the InChIKey of N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide?
The InChIKey is KNPUSZQCIMCYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-23(2)9-10-24-17-8-5-14(11-16(17)21-22-24)18(25)20-15-6-3-13(12-19)4-7-15/h3-8,11H,9-10H2,1-2H3,(H,20,25).
What are the key properties of N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide?
N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-1-[2-(dimethylamino)ethyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 53180102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).