N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide

C17H25N5O2 — CID 21223395

IUPACN-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide
SMILESCCN1CCCCC(NC(=O)c2cc3nnn(C)c3cc2OC)C1
InChIInChI=1S/C17H25N5O2/c1-4-22-8-6-5-7-12(11-22)18-17(23)13-9-14-15(10-16(13)24-3)21(2)20-19-14/h9-10,12H,4-8,11H2,1-3H3,(H,18,23)
InChIKeyUZZHYLLAGWUWIK-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.58
Rot. Bonds4

About N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide

N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide (PubChem CID 21223395) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide
PubChem CID21223395
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC NameN-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide
SMILESCCN1CCCCC(NC(=O)c2cc3nnn(C)c3cc2OC)C1
InChIInChI=1S/C17H25N5O2/c1-4-22-8-6-5-7-12(11-22)18-17(23)13-9-14-15(10-16(13)24-3)21(2)20-19-14/h9-10,12H,4-8,11H2,1-3H3,(H,18,23)
InChIKeyUZZHYLLAGWUWIK-UHFFFAOYSA-N
XLogP1.58
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide (CID 21223395) is N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide is CCN1CCCCC(NC(=O)c2cc3nnn(C)c3cc2OC)C1.
What is the InChIKey of N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide?
The InChIKey is UZZHYLLAGWUWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-4-22-8-6-5-7-12(11-22)18-17(23)13-9-14-15(10-16(13)24-3)21(2)20-19-14/h9-10,12H,4-8,11H2,1-3H3,(H,18,23).
What are the key properties of N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide?
N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 21223395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).