N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide

C18H21N5 — CID 3837909

IUPACN,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide
SMILESCCN(CC)/C(=N\c1ccc(C)cc1)n1nc2ccccc2n1
InChIInChI=1S/C18H21N5/c1-4-22(5-2)18(19-15-12-10-14(3)11-13-15)23-20-16-8-6-7-9-17(16)21-23/h6-13H,4-5H2,1-3H3/b19-18+
InChIKeyMLWOANQYULVYLA-VHEBQXMUSA-N
MW307.40 g/mol
LogP3.62
Rot. Bonds3

About N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide

N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide (PubChem CID 3837909) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide.

Molecular Properties

Compound NameN,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide
PubChem CID3837909
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC NameN,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide
SMILESCCN(CC)/C(=N\c1ccc(C)cc1)n1nc2ccccc2n1
InChIInChI=1S/C18H21N5/c1-4-22(5-2)18(19-15-12-10-14(3)11-13-15)23-20-16-8-6-7-9-17(16)21-23/h6-13H,4-5H2,1-3H3/b19-18+
InChIKeyMLWOANQYULVYLA-VHEBQXMUSA-N
XLogP3.62
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide?
The IUPAC name of N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide (CID 3837909) is N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide.
What is the SMILES notation for N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide?
The canonical SMILES for N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide is CCN(CC)/C(=N\c1ccc(C)cc1)n1nc2ccccc2n1.
What is the InChIKey of N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide?
The InChIKey is MLWOANQYULVYLA-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H21N5/c1-4-22(5-2)18(19-15-12-10-14(3)11-13-15)23-20-16-8-6-7-9-17(16)21-23/h6-13H,4-5H2,1-3H3/b19-18+.
What are the key properties of N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide?
N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide has a molecular weight of 307.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-N'-(4-methylphenyl)benzotriazole-2-carboximidamide is sourced from PubChem (CID 3837909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).