4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane

C18H24N2O — CID 117458040

IUPAC4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane
SMILESCN1CCCC(c2ccc(C3(N=C=O)CCC3)cc2)CC1
InChIInChI=1S/C18H24N2O/c1-20-12-2-4-15(9-13-20)16-5-7-17(8-6-16)18(19-14-21)10-3-11-18/h5-8,15H,2-4,9-13H2,1H3
InChIKeyALDHIJLPLWZVOB-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.60
Rot. Bonds3

About 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane

4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane (PubChem CID 117458040) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane.

Molecular Properties

Compound Name4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane
PubChem CID117458040
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane
SMILESCN1CCCC(c2ccc(C3(N=C=O)CCC3)cc2)CC1
InChIInChI=1S/C18H24N2O/c1-20-12-2-4-15(9-13-20)16-5-7-17(8-6-16)18(19-14-21)10-3-11-18/h5-8,15H,2-4,9-13H2,1H3
InChIKeyALDHIJLPLWZVOB-UHFFFAOYSA-N
XLogP3.60
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane?
The IUPAC name of 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane (CID 117458040) is 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane.
What is the SMILES notation for 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane?
The canonical SMILES for 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane is CN1CCCC(c2ccc(C3(N=C=O)CCC3)cc2)CC1.
What is the InChIKey of 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane?
The InChIKey is ALDHIJLPLWZVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-20-12-2-4-15(9-13-20)16-5-7-17(8-6-16)18(19-14-21)10-3-11-18/h5-8,15H,2-4,9-13H2,1H3.
What are the key properties of 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane?
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane has a molecular weight of 284.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane is sourced from PubChem (CID 117458040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).