N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide

C27H30Cl2N2O2 — CID 68902399

IUPACN-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)N1CC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H30Cl2N2O2/c28-22-5-1-18(2-6-22)26(19-3-7-23(29)8-4-19)33-24-14-31(15-24)27(32)30-25-20-10-16-9-17(12-20)13-21(25)11-16/h1-8,16-17,20-21,24-26H,9-15H2,(H,30,32)
InChIKeyORHLRPPHAPBUPI-UHFFFAOYSA-N
MW485.46 g/mol
LogP6.32
Rot. Bonds5

About N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide

N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide (PubChem CID 68902399) has the molecular formula C27H30Cl2N2O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide
PubChem CID68902399
Molecular FormulaC27H30Cl2N2O2
Molecular Weight485.46 g/mol
Exact Mass484.17
IUPAC NameN-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)N1CC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H30Cl2N2O2/c28-22-5-1-18(2-6-22)26(19-3-7-23(29)8-4-19)33-24-14-31(15-24)27(32)30-25-20-10-16-9-17(12-20)13-21(25)11-16/h1-8,16-17,20-21,24-26H,9-15H2,(H,30,32)
InChIKeyORHLRPPHAPBUPI-UHFFFAOYSA-N
XLogP6.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide?
The IUPAC name of N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide (CID 68902399) is N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide?
The canonical SMILES for N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)N1CC(OC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide?
The InChIKey is ORHLRPPHAPBUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O2/c28-22-5-1-18(2-6-22)26(19-3-7-23(29)8-4-19)33-24-14-31(15-24)27(32)30-25-20-10-16-9-17(12-20)13-21(25)11-16/h1-8,16-17,20-21,24-26H,9-15H2,(H,30,32).
What are the key properties of N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide?
N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide has a molecular weight of 485.46 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide is sourced from PubChem (CID 68902399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).