1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea

C24H24N4O2 — CID 11553106

IUPAC1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(N2C[C@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C24H24N4O2/c29-24(27-18-8-12-23(13-9-18)30-22-4-2-1-3-5-22)26-17-6-10-20(11-7-17)28-16-19-14-21(28)15-25-19/h1-13,19,21,25H,14-16H2,(H2,26,27,29)/t19-,21+/m1/s1
InChIKeySDJNHNHKBKABHT-CTNGQTDRSA-N
MW400.48 g/mol
LogP4.67
Rot. Bonds5

About 1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea

1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 11553106) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
PubChem CID11553106
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(N2C[C@H]3C[C@H]2CN3)cc1
InChIInChI=1S/C24H24N4O2/c29-24(27-18-8-12-23(13-9-18)30-22-4-2-1-3-5-22)26-17-6-10-20(11-7-17)28-16-19-14-21(28)15-25-19/h1-13,19,21,25H,14-16H2,(H2,26,27,29)/t19-,21+/m1/s1
InChIKeySDJNHNHKBKABHT-CTNGQTDRSA-N
XLogP4.67
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 11553106) is 1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(N2C[C@H]3C[C@H]2CN3)cc1.
What is the InChIKey of 1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?
The InChIKey is SDJNHNHKBKABHT-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H24N4O2/c29-24(27-18-8-12-23(13-9-18)30-22-4-2-1-3-5-22)26-17-6-10-20(11-7-17)28-16-19-14-21(28)15-25-19/h1-13,19,21,25H,14-16H2,(H2,26,27,29)/t19-,21+/m1/s1.
What are the key properties of 1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea?
1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 400.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 11553106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).