1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea

C21H27N3OS — CID 3217860

IUPAC1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCCc1ccccc1NC(=O)NC1CC2CCC(C1)N2Cc1cccs1
InChIInChI=1S/C21H27N3OS/c1-2-15-6-3-4-8-20(15)23-21(25)22-16-12-17-9-10-18(13-16)24(17)14-19-7-5-11-26-19/h3-8,11,16-18H,2,9-10,12-14H2,1H3,(H2,22,23,25)
InChIKeyFXZKPMWWWRDVCA-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.63
Rot. Bonds5

About 1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea

1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 3217860) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
PubChem CID3217860
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCCc1ccccc1NC(=O)NC1CC2CCC(C1)N2Cc1cccs1
InChIInChI=1S/C21H27N3OS/c1-2-15-6-3-4-8-20(15)23-21(25)22-16-12-17-9-10-18(13-16)24(17)14-19-7-5-11-26-19/h3-8,11,16-18H,2,9-10,12-14H2,1H3,(H2,22,23,25)
InChIKeyFXZKPMWWWRDVCA-UHFFFAOYSA-N
XLogP4.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (CID 3217860) is 1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is CCc1ccccc1NC(=O)NC1CC2CCC(C1)N2Cc1cccs1.
What is the InChIKey of 1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is FXZKPMWWWRDVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-2-15-6-3-4-8-20(15)23-21(25)22-16-12-17-9-10-18(13-16)24(17)14-19-7-5-11-26-19/h3-8,11,16-18H,2,9-10,12-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 369.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 3217860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).