[4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea

C22H33N3O2 — CID 140540677

IUPAC[4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea
SMILESNC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2)C3)CC1
InChIInChI=1S/C22H33N3O2/c23-21(26)24-18-8-6-16(7-9-18)12-13-25-19-10-11-20(25)15-22(27,14-19)17-4-2-1-3-5-17/h1-5,16,18-20,27H,6-15H2,(H3,23,24,26)/t16?,18?,19-,20+,22?
InChIKeyIDHFJCDKEWPDOK-UQHAKMKOSA-N
MW371.53 g/mol
LogP3.12
Rot. Bonds5

About [4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea

[4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea (PubChem CID 140540677) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is [4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea.

Molecular Properties

Compound Name[4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea
PubChem CID140540677
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name[4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea
SMILESNC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2)C3)CC1
InChIInChI=1S/C22H33N3O2/c23-21(26)24-18-8-6-16(7-9-18)12-13-25-19-10-11-20(25)15-22(27,14-19)17-4-2-1-3-5-17/h1-5,16,18-20,27H,6-15H2,(H3,23,24,26)/t16?,18?,19-,20+,22?
InChIKeyIDHFJCDKEWPDOK-UQHAKMKOSA-N
XLogP3.12
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea?
The IUPAC name of [4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea (CID 140540677) is [4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea.
What is the SMILES notation for [4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea?
The canonical SMILES for [4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea is NC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2)C3)CC1.
What is the InChIKey of [4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea?
The InChIKey is IDHFJCDKEWPDOK-UQHAKMKOSA-N. The full InChI is InChI=1S/C22H33N3O2/c23-21(26)24-18-8-6-16(7-9-18)12-13-25-19-10-11-20(25)15-22(27,14-19)17-4-2-1-3-5-17/h1-5,16,18-20,27H,6-15H2,(H3,23,24,26)/t16?,18?,19-,20+,22?.
What are the key properties of [4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea?
[4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea has a molecular weight of 371.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(1R,5S)-3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]urea is sourced from PubChem (CID 140540677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).