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

C18H34N4O — CID 25389331

IUPAC1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1
InChIInChI=1S/C18H34N4O/c1-14(2)20-18(23)19-11-17-10-15-6-9-22(17)13-16(15)12-21-7-4-3-5-8-21/h14-17H,3-13H2,1-2H3,(H2,19,20,23)/t15-,16-,17+/m0/s1
InChIKeyXSAOBJNLMGVCKG-YESZJQIVSA-N
MW322.50 g/mol
LogP1.89
Rot. Bonds5

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

1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 25389331) has the molecular formula C18H34N4O and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID25389331
Molecular FormulaC18H34N4O
Molecular Weight322.50 g/mol
Exact Mass322.27
IUPAC Name1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1
InChIInChI=1S/C18H34N4O/c1-14(2)20-18(23)19-11-17-10-15-6-9-22(17)13-16(15)12-21-7-4-3-5-8-21/h14-17H,3-13H2,1-2H3,(H2,19,20,23)/t15-,16-,17+/m0/s1
InChIKeyXSAOBJNLMGVCKG-YESZJQIVSA-N
XLogP1.89
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (CID 25389331) is 1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is XSAOBJNLMGVCKG-YESZJQIVSA-N. The full InChI is InChI=1S/C18H34N4O/c1-14(2)20-18(23)19-11-17-10-15-6-9-22(17)13-16(15)12-21-7-4-3-5-8-21/h14-17H,3-13H2,1-2H3,(H2,19,20,23)/t15-,16-,17+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 322.50 g/mol, XLogP of 1.89, 5 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-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 25389331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).