1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea

C21H28N3O2S+ — CID 50938051

IUPAC1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
SMILESCCOc1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)[NH+]2Cc1cccs1
InChIInChI=1S/C21H27N3O2S/c1-2-26-20-8-4-3-7-19(20)23-21(25)22-15-12-16-9-10-17(13-15)24(16)14-18-6-5-11-27-18/h3-8,11,15-17H,2,9-10,12-14H2,1H3,(H2,22,23,25)/p+1/t16-,17-/m1/s1
InChIKeyLYVUYKDDUMVZJU-IAGOWNOFSA-O
MW386.54 g/mol
LogP3.05
Rot. Bonds6

About 1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea

1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 50938051) has the molecular formula C21H28N3O2S+ and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
PubChem CID50938051
Molecular FormulaC21H28N3O2S+
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC Name1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
SMILESCCOc1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)[NH+]2Cc1cccs1
InChIInChI=1S/C21H27N3O2S/c1-2-26-20-8-4-3-7-19(20)23-21(25)22-15-12-16-9-10-17(13-15)24(16)14-18-6-5-11-27-18/h3-8,11,15-17H,2,9-10,12-14H2,1H3,(H2,22,23,25)/p+1/t16-,17-/m1/s1
InChIKeyLYVUYKDDUMVZJU-IAGOWNOFSA-O
XLogP3.05
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399790
1-(3,5-dimethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7402754
N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]acetamide
CID 7403431
1-(3,5-dimethylphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399816
1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
CID 7389624
1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 50938049
1-(2-ethoxyphenyl)-3-(1-propylpiperidin-4-yl)urea
CID 6468357
(2S)-2-cyano-N-(2-ethoxyphenyl)-3-thiophen-2-ylpropanamide
CID 863429
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516835
3-chloro-N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]benzamide
CID 7403446
1-cyclohexyl-3-(2-propoxyphenyl)urea
CID 47103328
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-propoxyphenyl)urea
CID 14763328

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea (CID 50938051) is 1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea is CCOc1ccccc1NC(=O)NC1C[C@H]2CC[C@H](C1)[NH+]2Cc1cccs1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is LYVUYKDDUMVZJU-IAGOWNOFSA-O. The full InChI is InChI=1S/C21H27N3O2S/c1-2-26-20-8-4-3-7-19(20)23-21(25)22-15-12-16-9-10-17(13-15)24(16)14-18-6-5-11-27-18/h3-8,11,15-17H,2,9-10,12-14H2,1H3,(H2,22,23,25)/p+1/t16-,17-/m1/s1.
What are the key properties of 1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 386.54 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[(1R,5R)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 50938051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).