(3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine

C21H30N2 — CID 100941437

IUPAC(3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine
SMILESc1ccc([C@H]2CN(C3CCCCC3)/C2=N\C2CCCCC2)cc1
InChIInChI=1S/C21H30N2/c1-4-10-17(11-5-1)20-16-23(19-14-8-3-9-15-19)21(20)22-18-12-6-2-7-13-18/h1,4-5,10-11,18-20H,2-3,6-9,12-16H2/b22-21-/t20-/m1/s1
InChIKeyBSSGKMMKHITBPD-VWKSNAFDSA-N
MW310.48 g/mol
LogP5.15
Rot. Bonds3

About (3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine

(3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine (PubChem CID 100941437) has the molecular formula C21H30N2 and a molecular weight of 310.48 g/mol. Its IUPAC name is (3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine.

Molecular Properties

Compound Name(3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine
PubChem CID100941437
Molecular FormulaC21H30N2
Molecular Weight310.48 g/mol
Exact Mass310.24
IUPAC Name(3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine
SMILESc1ccc([C@H]2CN(C3CCCCC3)/C2=N\C2CCCCC2)cc1
InChIInChI=1S/C21H30N2/c1-4-10-17(11-5-1)20-16-23(19-14-8-3-9-15-19)21(20)22-18-12-6-2-7-13-18/h1,4-5,10-11,18-20H,2-3,6-9,12-16H2/b22-21-/t20-/m1/s1
InChIKeyBSSGKMMKHITBPD-VWKSNAFDSA-N
XLogP5.15
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine?
The IUPAC name of (3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine (CID 100941437) is (3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine.
What is the SMILES notation for (3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine?
The canonical SMILES for (3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine is c1ccc([C@H]2CN(C3CCCCC3)/C2=N\C2CCCCC2)cc1.
What is the InChIKey of (3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine?
The InChIKey is BSSGKMMKHITBPD-VWKSNAFDSA-N. The full InChI is InChI=1S/C21H30N2/c1-4-10-17(11-5-1)20-16-23(19-14-8-3-9-15-19)21(20)22-18-12-6-2-7-13-18/h1,4-5,10-11,18-20H,2-3,6-9,12-16H2/b22-21-/t20-/m1/s1.
What are the key properties of (3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine?
(3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine has a molecular weight of 310.48 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,1-dicyclohexyl-3-phenylazetidin-2-imine is sourced from PubChem (CID 100941437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).