1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine

C17H22N2O — CID 117429353

IUPAC1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine
SMILESO=C=NC1(c2ccc(CCN3CCCCC3)cc2)CC1
InChIInChI=1S/C17H22N2O/c20-14-18-17(9-10-17)16-6-4-15(5-7-16)8-13-19-11-2-1-3-12-19/h4-7H,1-3,8-13H2
InChIKeyYAVCDNBDJNVIAZ-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.04
Rot. Bonds5

About 1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine

1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine (PubChem CID 117429353) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine
PubChem CID117429353
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine
SMILESO=C=NC1(c2ccc(CCN3CCCCC3)cc2)CC1
InChIInChI=1S/C17H22N2O/c20-14-18-17(9-10-17)16-6-4-15(5-7-16)8-13-19-11-2-1-3-12-19/h4-7H,1-3,8-13H2
InChIKeyYAVCDNBDJNVIAZ-UHFFFAOYSA-N
XLogP3.04
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.04
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-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine
CID 117482469
1-[4-(2-piperidin-1-ylethyl)phenyl]cyclobutan-1-amine
CID 117400009
1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]cyclopropan-1-amine
CID 117400107
1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
CID 117465961
1-[4-(2-pyrrolidin-1-ylethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117463972
4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol
CID 117112635
1-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]cyclopropan-1-ol
CID 117403000
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine
CID 117484246
1-[2-(4-chlorophenyl)ethyl]pyrrolidine
CID 22364204
bis[4-(2-pyrrolidin-1-ylethyl)phenyl]methanone
CID 57106697

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine?
The IUPAC name of 1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine (CID 117429353) is 1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine is O=C=NC1(c2ccc(CCN3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine?
The InChIKey is YAVCDNBDJNVIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c20-14-18-17(9-10-17)16-6-4-15(5-7-16)8-13-19-11-2-1-3-12-19/h4-7H,1-3,8-13H2.
What are the key properties of 1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine?
1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine has a molecular weight of 270.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine is sourced from PubChem (CID 117429353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).