1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine

C21H32N2 — CID 21395118

IUPAC1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine
SMILESCCCCN1CCCCC/C1=N\C1CCCC1c1ccccc1
InChIInChI=1S/C21H32N2/c1-2-3-16-23-17-9-5-8-15-21(23)22-20-14-10-13-19(20)18-11-6-4-7-12-18/h4,6-7,11-12,19-20H,2-3,5,8-10,13-17H2,1H3/b22-21+
InChIKeyQPVWRHWQDZREHS-QURGRASLSA-N
MW312.50 g/mol
LogP5.40
Rot. Bonds5

About 1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine

1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine (PubChem CID 21395118) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine.

Molecular Properties

Compound Name1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine
PubChem CID21395118
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine
SMILESCCCCN1CCCCC/C1=N\C1CCCC1c1ccccc1
InChIInChI=1S/C21H32N2/c1-2-3-16-23-17-9-5-8-15-21(23)22-20-14-10-13-19(20)18-11-6-4-7-12-18/h4,6-7,11-12,19-20H,2-3,5,8-10,13-17H2,1H3/b22-21+
InChIKeyQPVWRHWQDZREHS-QURGRASLSA-N
XLogP5.40
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine?
The IUPAC name of 1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine (CID 21395118) is 1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine.
What is the SMILES notation for 1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine?
The canonical SMILES for 1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine is CCCCN1CCCCC/C1=N\C1CCCC1c1ccccc1.
What is the InChIKey of 1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine?
The InChIKey is QPVWRHWQDZREHS-QURGRASLSA-N. The full InChI is InChI=1S/C21H32N2/c1-2-3-16-23-17-9-5-8-15-21(23)22-20-14-10-13-19(20)18-11-6-4-7-12-18/h4,6-7,11-12,19-20H,2-3,5,8-10,13-17H2,1H3/b22-21+.
What are the key properties of 1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine?
1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine has a molecular weight of 312.50 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(2-phenylcyclopentyl)azepan-2-imine is sourced from PubChem (CID 21395118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).