N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide

C10H15N3O — CID 130374637

IUPACN-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide
SMILESCNCCNC(=O)C1=CCN=CC=C1
InChIInChI=1S/C10H15N3O/c1-11-7-8-13-10(14)9-3-2-5-12-6-4-9/h2-5,11H,6-8H2,1H3,(H,13,14)
InChIKeyWAFHFVKCEGCZJG-UHFFFAOYSA-N
MW193.25 g/mol
LogP-0.11
Rot. Bonds4

About N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide

N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide (PubChem CID 130374637) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide
PubChem CID130374637
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC NameN-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide
SMILESCNCCNC(=O)C1=CCN=CC=C1
InChIInChI=1S/C10H15N3O/c1-11-7-8-13-10(14)9-3-2-5-12-6-4-9/h2-5,11H,6-8H2,1H3,(H,13,14)
InChIKeyWAFHFVKCEGCZJG-UHFFFAOYSA-N
XLogP-0.11
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide?
The IUPAC name of N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide (CID 130374637) is N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide is CNCCNC(=O)C1=CCN=CC=C1.
What is the InChIKey of N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide?
The InChIKey is WAFHFVKCEGCZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-11-7-8-13-10(14)9-3-2-5-12-6-4-9/h2-5,11H,6-8H2,1H3,(H,13,14).
What are the key properties of N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide?
N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide has a molecular weight of 193.25 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-2H-azepine-4-carboxamide is sourced from PubChem (CID 130374637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).