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

C21H28N3O2+ — CID 7399849

IUPAC1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[NH+]3Cc2ccco2)c1
InChIInChI=1S/C21H27N3O2/c1-15-5-2-6-16(11-15)22-21(25)23-17-12-18-7-3-8-19(13-17)24(18)14-20-9-4-10-26-20/h2,4-6,9-11,17-19H,3,7-8,12-14H2,1H3,(H2,22,23,25)/p+1/t17?,18-,19+
InChIKeyXNFIEHOVLPDLBO-YQQQUEKLSA-O
MW354.47 g/mol
LogP2.88
Rot. Bonds4

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

1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea (PubChem CID 7399849) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
PubChem CID7399849
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[NH+]3Cc2ccco2)c1
InChIInChI=1S/C21H27N3O2/c1-15-5-2-6-16(11-15)22-21(25)23-17-12-18-7-3-8-19(13-17)24(18)14-20-9-4-10-26-20/h2,4-6,9-11,17-19H,3,7-8,12-14H2,1H3,(H2,22,23,25)/p+1/t17?,18-,19+
InChIKeyXNFIEHOVLPDLBO-YQQQUEKLSA-O
XLogP2.88
TPSA58.71 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R,5R)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937989
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937938
1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7403273
1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 50938049
1-(3,5-dimethylphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399816
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
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-(3,5-dimethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7402754
1-(3-fluorophenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217300
1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
CID 50937969
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 1460523

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea (CID 7399849) is 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[NH+]3Cc2ccco2)c1.
What is the InChIKey of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is XNFIEHOVLPDLBO-YQQQUEKLSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-15-5-2-6-16(11-15)22-21(25)23-17-12-18-7-3-8-19(13-17)24(18)14-20-9-4-10-26-20/h2,4-6,9-11,17-19H,3,7-8,12-14H2,1H3,(H2,22,23,25)/p+1/t17?,18-,19+.
What are the key properties of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea?
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 354.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 7399849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).