1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide

C18H27N5O2 — CID 21223410

IUPAC1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide
SMILESCCN1CCCCC(NC(=O)c2cc3nnn(CC)c3cc2OC)C1
InChIInChI=1S/C18H27N5O2/c1-4-22-9-7-6-8-13(12-22)19-18(24)14-10-15-16(11-17(14)25-3)23(5-2)21-20-15/h10-11,13H,4-9,12H2,1-3H3,(H,19,24)
InChIKeyJFKOBWHNHXJKBG-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.06
Rot. Bonds5

About 1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide

1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide (PubChem CID 21223410) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide
PubChem CID21223410
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide
SMILESCCN1CCCCC(NC(=O)c2cc3nnn(CC)c3cc2OC)C1
InChIInChI=1S/C18H27N5O2/c1-4-22-9-7-6-8-13(12-22)19-18(24)14-10-15-16(11-17(14)25-3)23(5-2)21-20-15/h10-11,13H,4-9,12H2,1-3H3,(H,19,24)
InChIKeyJFKOBWHNHXJKBG-UHFFFAOYSA-N
XLogP2.06
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-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 1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide (CID 21223410) is 1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide is CCN1CCCCC(NC(=O)c2cc3nnn(CC)c3cc2OC)C1.
What is the InChIKey of 1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide?
The InChIKey is JFKOBWHNHXJKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-4-22-9-7-6-8-13(12-22)19-18(24)14-10-15-16(11-17(14)25-3)23(5-2)21-20-15/h10-11,13H,4-9,12H2,1-3H3,(H,19,24).
What are the key properties of 1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide?
1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide is sourced from PubChem (CID 21223410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).