1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

C17H34N4O — CID 25389164

IUPAC1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCCN(CC)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C
InChIInChI=1S/C17H34N4O/c1-5-20(6-2)11-15-12-21-8-7-14(15)9-16(21)10-18-17(22)19-13(3)4/h13-16H,5-12H2,1-4H3,(H2,18,19,22)/t14-,15-,16+/m0/s1
InChIKeyVEEJNNKZXWDXTO-HRCADAONSA-N
MW310.49 g/mol
LogP1.75
Rot. Bonds7

About 1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 25389164) has the molecular formula C17H34N4O and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID25389164
Molecular FormulaC17H34N4O
Molecular Weight310.49 g/mol
Exact Mass310.27
IUPAC Name1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCCN(CC)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C
InChIInChI=1S/C17H34N4O/c1-5-20(6-2)11-15-12-21-8-7-14(15)9-16(21)10-18-17(22)19-13(3)4/h13-16H,5-12H2,1-4H3,(H2,18,19,22)/t14-,15-,16+/m0/s1
InChIKeyVEEJNNKZXWDXTO-HRCADAONSA-N
XLogP1.75
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (CID 25389164) is 1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is CCN(CC)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C.
What is the InChIKey of 1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is VEEJNNKZXWDXTO-HRCADAONSA-N. The full InChI is InChI=1S/C17H34N4O/c1-5-20(6-2)11-15-12-21-8-7-14(15)9-16(21)10-18-17(22)19-13(3)4/h13-16H,5-12H2,1-4H3,(H2,18,19,22)/t14-,15-,16+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 310.49 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 25389164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).