1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one

C25H30ClN3O — CID 45271738

IUPAC1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one
SMILESC[C@@]12CC(c3ccccc3)C[C@@H](C1)N(CCN1CCN(c3cccc(Cl)c3)C1=O)C2
InChIInChI=1S/C25H30ClN3O/c1-25-16-20(19-6-3-2-4-7-19)14-23(17-25)28(18-25)11-10-27-12-13-29(24(27)30)22-9-5-8-21(26)15-22/h2-9,15,20,23H,10-14,16-18H2,1H3/t20?,23-,25+/m0/s1
InChIKeyNNCTXKNNQUMOPC-RYORKLGYSA-N
MW423.99 g/mol
LogP5.24
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one

1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one (PubChem CID 45271738) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one
PubChem CID45271738
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one
SMILESC[C@@]12CC(c3ccccc3)C[C@@H](C1)N(CCN1CCN(c3cccc(Cl)c3)C1=O)C2
InChIInChI=1S/C25H30ClN3O/c1-25-16-20(19-6-3-2-4-7-19)14-23(17-25)28(18-25)11-10-27-12-13-29(24(27)30)22-9-5-8-21(26)15-22/h2-9,15,20,23H,10-14,16-18H2,1H3/t20?,23-,25+/m0/s1
InChIKeyNNCTXKNNQUMOPC-RYORKLGYSA-N
XLogP5.24
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one (CID 45271738) is 1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one is C[C@@]12CC(c3ccccc3)C[C@@H](C1)N(CCN1CCN(c3cccc(Cl)c3)C1=O)C2.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one?
The InChIKey is NNCTXKNNQUMOPC-RYORKLGYSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-25-16-20(19-6-3-2-4-7-19)14-23(17-25)28(18-25)11-10-27-12-13-29(24(27)30)22-9-5-8-21(26)15-22/h2-9,15,20,23H,10-14,16-18H2,1H3/t20?,23-,25+/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one?
1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one has a molecular weight of 423.99 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-[(1R,5S)-1-methyl-3-phenyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidin-2-one is sourced from PubChem (CID 45271738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).