1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine

C18H24N2O2 — CID 117484246

IUPAC1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine
SMILESCOc1ccc(C2(N=C=O)CCC2)cc1CN1CCCCC1
InChIInChI=1S/C18H24N2O2/c1-22-17-7-6-16(18(19-14-21)8-5-9-18)12-15(17)13-20-10-3-2-4-11-20/h6-7,12H,2-5,8-11,13H2,1H3
InChIKeyBQLSDKQBXADHKH-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.40
Rot. Bonds5

About 1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine

1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine (PubChem CID 117484246) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine
PubChem CID117484246
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine
SMILESCOc1ccc(C2(N=C=O)CCC2)cc1CN1CCCCC1
InChIInChI=1S/C18H24N2O2/c1-22-17-7-6-16(18(19-14-21)8-5-9-18)12-15(17)13-20-10-3-2-4-11-20/h6-7,12H,2-5,8-11,13H2,1H3
InChIKeyBQLSDKQBXADHKH-UHFFFAOYSA-N
XLogP3.40
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
6-(1-isocyanatocyclobutyl)-4-methoxy-1,3-benzodioxole
CID 117369778
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]propan-2-amine
CID 117411192
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
CID 117342569
4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine
CID 117472704

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine?
The IUPAC name of 1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine (CID 117484246) is 1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine.
What is the SMILES notation for 1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine?
The canonical SMILES for 1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine is COc1ccc(C2(N=C=O)CCC2)cc1CN1CCCCC1.
What is the InChIKey of 1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine?
The InChIKey is BQLSDKQBXADHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-22-17-7-6-16(18(19-14-21)8-5-9-18)12-15(17)13-20-10-3-2-4-11-20/h6-7,12H,2-5,8-11,13H2,1H3.
What are the key properties of 1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine?
1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine has a molecular weight of 300.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine is sourced from PubChem (CID 117484246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).