1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine

C18H25N3O — CID 117482469

IUPAC1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCc2ccc(C3(N=C=O)CCC3)cc2)CC1
InChIInChI=1S/C18H25N3O/c1-20-11-13-21(14-12-20)10-7-16-3-5-17(6-4-16)18(19-15-22)8-2-9-18/h3-6H,2,7-14H2,1H3
InChIKeyOTVWXNNJWLYIHT-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.19
Rot. Bonds5

About 1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine

1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine (PubChem CID 117482469) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine
PubChem CID117482469
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCc2ccc(C3(N=C=O)CCC3)cc2)CC1
InChIInChI=1S/C18H25N3O/c1-20-11-13-21(14-12-20)10-7-16-3-5-17(6-4-16)18(19-15-22)8-2-9-18/h3-6H,2,7-14H2,1H3
InChIKeyOTVWXNNJWLYIHT-UHFFFAOYSA-N
XLogP2.19
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.19
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

1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine
CID 117429353
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 117453958
4-[4-(1-isocyanatocyclopentyl)phenyl]butan-2-ol
CID 117112635
1-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]cyclopropane-1-carboxylic acid
CID 117466051
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
2-[1-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]cyclopropyl]acetic acid
CID 117487334
1-[2-(4-iodophenyl)ethyl]-4-methylpiperazine
CID 134846491
1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
CID 117465961
1-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]ethanone
CID 117368603
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
1-[4-(2-piperidin-1-ylethyl)phenyl]cyclobutan-1-amine
CID 117400009
1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine
CID 117484246

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine (CID 117482469) is 1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine is CN1CCN(CCc2ccc(C3(N=C=O)CCC3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine?
The InChIKey is OTVWXNNJWLYIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-20-11-13-21(14-12-20)10-7-16-3-5-17(6-4-16)18(19-15-22)8-2-9-18/h3-6H,2,7-14H2,1H3.
What are the key properties of 1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine?
1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine has a molecular weight of 299.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine is sourced from PubChem (CID 117482469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).