[3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea

C24H31N3O — CID 58975257

IUPAC[3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea
SMILESCN1[C@@H]2CC[C@H]1CC(CC(CNC(N)=O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C24H31N3O/c1-27-21-12-13-22(27)15-18(14-21)16-24(17-26-23(25)28,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,21-22H,12-17H2,1H3,(H3,25,26,28)/t18?,21-,22+
InChIKeyXVTZQTLXSLKPCP-CZAFVFSZSA-N
MW377.53 g/mol
LogP3.90
Rot. Bonds6

About [3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea

[3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea (PubChem CID 58975257) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is [3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea.

Molecular Properties

Compound Name[3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea
PubChem CID58975257
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name[3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea
SMILESCN1[C@@H]2CC[C@H]1CC(CC(CNC(N)=O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C24H31N3O/c1-27-21-12-13-22(27)15-18(14-21)16-24(17-26-23(25)28,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,21-22H,12-17H2,1H3,(H3,25,26,28)/t18?,21-,22+
InChIKeyXVTZQTLXSLKPCP-CZAFVFSZSA-N
XLogP3.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea?
The IUPAC name of [3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea (CID 58975257) is [3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea.
What is the SMILES notation for [3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea?
The canonical SMILES for [3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea is CN1[C@@H]2CC[C@H]1CC(CC(CNC(N)=O)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of [3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea?
The InChIKey is XVTZQTLXSLKPCP-CZAFVFSZSA-N. The full InChI is InChI=1S/C24H31N3O/c1-27-21-12-13-22(27)15-18(14-21)16-24(17-26-23(25)28,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,21-22H,12-17H2,1H3,(H3,25,26,28)/t18?,21-,22+.
What are the key properties of [3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea?
[3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea has a molecular weight of 377.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropyl]urea is sourced from PubChem (CID 58975257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).