(Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine

C22H25ClN2O — CID 10361712

IUPAC(Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine
SMILESClc1ccc([C@@H]2CCN3C/C(=N\OCCCc4ccccc4)[C@@H]2C3)cc1
InChIInChI=1S/C22H25ClN2O/c23-19-10-8-18(9-11-19)20-12-13-25-15-21(20)22(16-25)24-26-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-21H,4,7,12-16H2/b24-22+/t20-,21+/m0/s1
InChIKeyYKJNEMITUKMLRM-KSOTXXDYSA-N
MW368.91 g/mol
LogP4.76
Rot. Bonds6

About (Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine

(Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine (PubChem CID 10361712) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is (Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine.

Molecular Properties

Compound Name(Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine
PubChem CID10361712
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name(Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine
SMILESClc1ccc([C@@H]2CCN3C/C(=N\OCCCc4ccccc4)[C@@H]2C3)cc1
InChIInChI=1S/C22H25ClN2O/c23-19-10-8-18(9-11-19)20-12-13-25-15-21(20)22(16-25)24-26-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-21H,4,7,12-16H2/b24-22+/t20-,21+/m0/s1
InChIKeyYKJNEMITUKMLRM-KSOTXXDYSA-N
XLogP4.76
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine?
The IUPAC name of (Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine (CID 10361712) is (Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine.
What is the SMILES notation for (Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine?
The canonical SMILES for (Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine is Clc1ccc([C@@H]2CCN3C/C(=N\OCCCc4ccccc4)[C@@H]2C3)cc1.
What is the InChIKey of (Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine?
The InChIKey is YKJNEMITUKMLRM-KSOTXXDYSA-N. The full InChI is InChI=1S/C22H25ClN2O/c23-19-10-8-18(9-11-19)20-12-13-25-15-21(20)22(16-25)24-26-14-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-21H,4,7,12-16H2/b24-22+/t20-,21+/m0/s1.
What are the key properties of (Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine?
(Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine has a molecular weight of 368.91 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R,5S)-4-(4-chlorophenyl)-N-(3-phenylpropoxy)-1-azabicyclo[3.2.1]octan-6-imine is sourced from PubChem (CID 10361712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).