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

C19H36N4O — CID 25389374

IUPAC1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)CC1
InChIInChI=1S/C19H36N4O/c1-14(2)21-19(24)20-11-18-10-16-6-9-23(18)13-17(16)12-22-7-4-15(3)5-8-22/h14-18H,4-13H2,1-3H3,(H2,20,21,24)/t16-,17-,18+/m0/s1
InChIKeyBDFKRDHRHAYJBY-OKZBNKHCSA-N
MW336.52 g/mol
LogP2.14
Rot. Bonds5

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

1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 25389374) has the molecular formula C19H36N4O and a molecular weight of 336.52 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID25389374
Molecular FormulaC19H36N4O
Molecular Weight336.52 g/mol
Exact Mass336.29
IUPAC Name1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)CC1
InChIInChI=1S/C19H36N4O/c1-14(2)21-19(24)20-11-18-10-16-6-9-23(18)13-17(16)12-22-7-4-15(3)5-8-22/h14-18H,4-13H2,1-3H3,(H2,20,21,24)/t16-,17-,18+/m0/s1
InChIKeyBDFKRDHRHAYJBY-OKZBNKHCSA-N
XLogP2.14
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-cyclohexyl-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 11943304
1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389331
1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 11943302
1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389164
1-propan-2-yl-3-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 25389237
1-propan-2-yl-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 25389449
1-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 28991045
1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 28991251
1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 40779628
1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 44716393
1-methyl-1-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]-3-[(3R)-piperidin-3-yl]urea
CID 128829379
3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(4-methylpiperidin-1-yl)piperidin-3-yl]propanamide
CID 123565594

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (CID 25389374) is 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is CC1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)CC1.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is BDFKRDHRHAYJBY-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H36N4O/c1-14(2)21-19(24)20-11-18-10-16-6-9-23(18)13-17(16)12-22-7-4-15(3)5-8-22/h14-18H,4-13H2,1-3H3,(H2,20,21,24)/t16-,17-,18+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 336.52 g/mol, XLogP of 2.14, 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-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 25389374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).