1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea

C25H27N3O2 — CID 98110019

IUPAC1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccccc1-c1ccccc1)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccco1
InChIInChI=1S/C25H27N3O2/c29-25(27-24-11-5-4-10-23(24)18-7-2-1-3-8-18)26-19-15-20-12-13-21(16-19)28(20)17-22-9-6-14-30-22/h1-11,14,19-21H,12-13,15-17H2,(H2,26,27,29)/t20-,21-/m0/s1
InChIKeySQOUZFIVLCUXOJ-SFTDATJTSA-N
MW401.51 g/mol
LogP5.26
Rot. Bonds5

About 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea

1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea (PubChem CID 98110019) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea.

Molecular Properties

Compound Name1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
PubChem CID98110019
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccccc1-c1ccccc1)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccco1
InChIInChI=1S/C25H27N3O2/c29-25(27-24-11-5-4-10-23(24)18-7-2-1-3-8-18)26-19-15-20-12-13-21(16-19)28(20)17-22-9-6-14-30-22/h1-11,14,19-21H,12-13,15-17H2,(H2,26,27,29)/t20-,21-/m0/s1
InChIKeySQOUZFIVLCUXOJ-SFTDATJTSA-N
XLogP5.26
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98109999
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyphenyl)urea
CID 3217823
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea
CID 1460967
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 3217238
1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461532
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217845
1-(2,6-dimethylphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 6421283
1-cyclopropyl-3-(2-phenylphenyl)urea
CID 47195783
1-(3-fluorophenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217300
1-[(1S,5R)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylsulfanylphenyl)urea
CID 1460946
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
1-cyclobutyl-3-(2-phenylphenyl)urea
CID 115617882

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea?
The IUPAC name of 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea (CID 98110019) is 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea.
What is the SMILES notation for 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea?
The canonical SMILES for 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea is O=C(Nc1ccccc1-c1ccccc1)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccco1.
What is the InChIKey of 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea?
The InChIKey is SQOUZFIVLCUXOJ-SFTDATJTSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-25(27-24-11-5-4-10-23(24)18-7-2-1-3-8-18)26-19-15-20-12-13-21(16-19)28(20)17-22-9-6-14-30-22/h1-11,14,19-21H,12-13,15-17H2,(H2,26,27,29)/t20-,21-/m0/s1.
What are the key properties of 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea?
1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea has a molecular weight of 401.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea is sourced from PubChem (CID 98110019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).