cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine

C39H36N2O2 — CID 54326495

IUPACcis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine
SMILESc1ccc(C(N[C@H]2CCCC[C@H]2OCc2ccc(-c3nc4ccccc4o3)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H36N2O2/c1-4-14-31(15-5-1)39(32-16-6-2-7-17-32,33-18-8-3-9-19-33)41-35-21-11-12-22-36(35)42-28-29-24-26-30(27-25-29)38-40-34-20-10-13-23-37(34)43-38/h1-10,13-20,23-27,35-36,41H,11-12,21-22,28H2/t35-,36+/m0/s1
InChIKeySVHWFFSUSWZXOQ-MPQUPPDSSA-N
MW564.73 g/mol
LogP8.90
Rot. Bonds9

About cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine

cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine (PubChem CID 54326495) has the molecular formula C39H36N2O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine
PubChem CID54326495
Molecular FormulaC39H36N2O2
Molecular Weight564.73 g/mol
Exact Mass564.28
IUPAC Namecis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine
SMILESc1ccc(C(N[C@H]2CCCC[C@H]2OCc2ccc(-c3nc4ccccc4o3)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H36N2O2/c1-4-14-31(15-5-1)39(32-16-6-2-7-17-32,33-18-8-3-9-19-33)41-35-21-11-12-22-36(35)42-28-29-24-26-30(27-25-29)38-40-34-20-10-13-23-37(34)43-38/h1-10,13-20,23-27,35-36,41H,11-12,21-22,28H2/t35-,36+/m0/s1
InChIKeySVHWFFSUSWZXOQ-MPQUPPDSSA-N
XLogP8.90
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine?
The IUPAC name of cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine (CID 54326495) is cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine.
What is the SMILES notation for cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine?
The canonical SMILES for cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine is c1ccc(C(N[C@H]2CCCC[C@H]2OCc2ccc(-c3nc4ccccc4o3)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine?
The InChIKey is SVHWFFSUSWZXOQ-MPQUPPDSSA-N. The full InChI is InChI=1S/C39H36N2O2/c1-4-14-31(15-5-1)39(32-16-6-2-7-17-32,33-18-8-3-9-19-33)41-35-21-11-12-22-36(35)42-28-29-24-26-30(27-25-29)38-40-34-20-10-13-23-37(34)43-38/h1-10,13-20,23-27,35-36,41H,11-12,21-22,28H2/t35-,36+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine?
cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine has a molecular weight of 564.73 g/mol, XLogP of 8.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine is sourced from PubChem (CID 54326495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).