1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea

C21H27N3O2 — CID 1460967

IUPAC1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC1C[C@H]2CCC[C@@H](C1)N2Cc1ccco1
InChIInChI=1S/C21H27N3O2/c1-15-6-2-3-10-20(15)23-21(25)22-16-12-17-7-4-8-18(13-16)24(17)14-19-9-5-11-26-19/h2-3,5-6,9-11,16-18H,4,7-8,12-14H2,1H3,(H2,22,23,25)/t16?,17-,18+
InChIKeyWCWFGXYASMVTEW-AYHJJNSGSA-N
MW353.47 g/mol
LogP4.30
Rot. Bonds4

About 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea

1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea (PubChem CID 1460967) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea
PubChem CID1460967
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC1C[C@H]2CCC[C@@H](C1)N2Cc1ccco1
InChIInChI=1S/C21H27N3O2/c1-15-6-2-3-10-20(15)23-21(25)22-16-12-17-7-4-8-18(13-16)24(17)14-19-9-5-11-26-19/h2-3,5-6,9-11,16-18H,4,7-8,12-14H2,1H3,(H2,22,23,25)/t16?,17-,18+
InChIKeyWCWFGXYASMVTEW-AYHJJNSGSA-N
XLogP4.30
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea with MolForge

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Related Compounds

1-(2,6-dimethylphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 6421283
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217845
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyphenyl)urea
CID 3217823
1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 98110019
1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98109999
1-[(1S,5R)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylsulfanylphenyl)urea
CID 1460946
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)urea
CID 98109906
1-(4-ethoxyphenyl)-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467063
1-(3-fluorophenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217300
1-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 3218161
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 1467083
1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467075

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea (CID 1460967) is 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NC1C[C@H]2CCC[C@@H](C1)N2Cc1ccco1.
What is the InChIKey of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea?
The InChIKey is WCWFGXYASMVTEW-AYHJJNSGSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-6-2-3-10-20(15)23-21(25)22-16-12-17-7-4-8-18(13-16)24(17)14-19-9-5-11-26-19/h2-3,5-6,9-11,16-18H,4,7-8,12-14H2,1H3,(H2,22,23,25)/t16?,17-,18+.
What are the key properties of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea?
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea has a molecular weight of 353.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 1460967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).