N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H24N4O — CID 75428462

IUPACN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCc1nncn1CCNC1CCCOc2cc(C)ccc21
InChIInChI=1S/C17H24N4O/c1-3-17-20-19-12-21(17)9-8-18-15-5-4-10-22-16-11-13(2)6-7-14(15)16/h6-7,11-12,15,18H,3-5,8-10H2,1-2H3
InChIKeyPRUUYGQJKZPAOD-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.65
Rot. Bonds5

About N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 75428462) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID75428462
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCc1nncn1CCNC1CCCOc2cc(C)ccc21
InChIInChI=1S/C17H24N4O/c1-3-17-20-19-12-21(17)9-8-18-15-5-4-10-22-16-11-13(2)6-7-14(15)16/h6-7,11-12,15,18H,3-5,8-10H2,1-2H3
InChIKeyPRUUYGQJKZPAOD-UHFFFAOYSA-N
XLogP2.65
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine 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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 75428462) is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCc1nncn1CCNC1CCCOc2cc(C)ccc21.
What is the InChIKey of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is PRUUYGQJKZPAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-3-17-20-19-12-21(17)9-8-18-15-5-4-10-22-16-11-13(2)6-7-14(15)16/h6-7,11-12,15,18H,3-5,8-10H2,1-2H3.
What are the key properties of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 300.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 75428462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).