N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide

C19H22N4O2 — CID 46989743

IUPACN-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide
SMILESCCc1cccc(OCCCN(C)C(=O)c2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C19H22N4O2/c1-3-14-6-4-7-16(12-14)25-11-5-10-23(2)19(24)15-8-9-17-18(13-15)21-22-20-17/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,20,21,22)
InChIKeySLBKZBUWICGDTJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.06
Rot. Bonds7

About N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide

N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide (PubChem CID 46989743) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide
PubChem CID46989743
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC NameN-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide
SMILESCCc1cccc(OCCCN(C)C(=O)c2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C19H22N4O2/c1-3-14-6-4-7-16(12-14)25-11-5-10-23(2)19(24)15-8-9-17-18(13-15)21-22-20-17/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,20,21,22)
InChIKeySLBKZBUWICGDTJ-UHFFFAOYSA-N
XLogP3.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide (CID 46989743) is N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide is CCc1cccc(OCCCN(C)C(=O)c2ccc3n[nH]nc3c2)c1.
What is the InChIKey of N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide?
The InChIKey is SLBKZBUWICGDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-3-14-6-4-7-16(12-14)25-11-5-10-23(2)19(24)15-8-9-17-18(13-15)21-22-20-17/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,20,21,22).
What are the key properties of N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide?
N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethylphenoxy)propyl]-N-methyl-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 46989743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).