7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine

C11H17N3 — CID 137160993

IUPAC7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine
SMILES[H]/N=C1/C/C(=N\C2CCC2)NC=CC1C
InChIInChI=1S/C11H17N3/c1-8-5-6-13-11(7-10(8)12)14-9-3-2-4-9/h5-6,8-9,12H,2-4,7H2,1H3,(H,13,14)/b12-10-
InChIKeyFMFPNEVWPURKCC-BENRWUELSA-N
MW191.28 g/mol
LogP2.10
Rot. Bonds1

About 7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine

7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine (PubChem CID 137160993) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine.

Molecular Properties

Compound Name7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine
PubChem CID137160993
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine
SMILES[H]/N=C1/C/C(=N\C2CCC2)NC=CC1C
InChIInChI=1S/C11H17N3/c1-8-5-6-13-11(7-10(8)12)14-9-3-2-4-9/h5-6,8-9,12H,2-4,7H2,1H3,(H,13,14)/b12-10-
InChIKeyFMFPNEVWPURKCC-BENRWUELSA-N
XLogP2.10
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine?
The IUPAC name of 7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine (CID 137160993) is 7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine.
What is the SMILES notation for 7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine?
The canonical SMILES for 7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine is [H]/N=C1/C/C(=N\C2CCC2)NC=CC1C.
What is the InChIKey of 7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine?
The InChIKey is FMFPNEVWPURKCC-BENRWUELSA-N. The full InChI is InChI=1S/C11H17N3/c1-8-5-6-13-11(7-10(8)12)14-9-3-2-4-9/h5-6,8-9,12H,2-4,7H2,1H3,(H,13,14)/b12-10-.
What are the key properties of 7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine?
7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine has a molecular weight of 191.28 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-cyclobutyl-4-methyl-1,4-dihydroazepine-5,7-diimine is sourced from PubChem (CID 137160993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).