4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine

C18H24N2O — CID 117458036

IUPAC4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine
SMILESCN1CCC(c2ccccc2C2(N=C=O)CCCC2)CC1
InChIInChI=1S/C18H24N2O/c1-20-12-8-15(9-13-20)16-6-2-3-7-17(16)18(19-14-21)10-4-5-11-18/h2-3,6-7,15H,4-5,8-13H2,1H3
InChIKeyQZGGWPGVYYNMAC-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.60
Rot. Bonds3

About 4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine

4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine (PubChem CID 117458036) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine
PubChem CID117458036
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine
SMILESCN1CCC(c2ccccc2C2(N=C=O)CCCC2)CC1
InChIInChI=1S/C18H24N2O/c1-20-12-8-15(9-13-20)16-6-2-3-7-17(16)18(19-14-21)10-4-5-11-18/h2-3,6-7,15H,4-5,8-13H2,1H3
InChIKeyQZGGWPGVYYNMAC-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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Related Compounds

1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
CID 117391765
4-[2-(1-isocyanatocyclopropyl)phenyl]oxane
CID 117360119
1-[2-(1-methylpiperidin-4-yl)phenyl]cyclohexan-1-amine
CID 117434122
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane
CID 117458040
1-[2-(1-methylpyrrolidin-3-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117436356
4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole
CID 117358069
1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117290193
7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one
CID 117357677
4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine
CID 117462035
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
2-[2-(1-isocyanatocyclobutyl)phenyl]triazole
CID 117353108
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine?
The IUPAC name of 4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine (CID 117458036) is 4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine.
What is the SMILES notation for 4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine?
The canonical SMILES for 4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine is CN1CCC(c2ccccc2C2(N=C=O)CCCC2)CC1.
What is the InChIKey of 4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine?
The InChIKey is QZGGWPGVYYNMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-20-12-8-15(9-13-20)16-6-2-3-7-17(16)18(19-14-21)10-4-5-11-18/h2-3,6-7,15H,4-5,8-13H2,1H3.
What are the key properties of 4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine?
4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine 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-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine is sourced from PubChem (CID 117458036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).