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

C20H32N4O — CID 40779860

IUPAC1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-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]2CN(C)c1ccccc1
InChIInChI=1S/C20H32N4O/c1-15(2)22-20(25)21-12-19-11-16-9-10-24(19)14-17(16)13-23(3)18-7-5-4-6-8-18/h4-8,15-17,19H,9-14H2,1-3H3,(H2,21,22,25)/t16-,17-,19+/m0/s1
InChIKeyUDUJCKKEISXTOL-JENIJYKNSA-N
MW344.50 g/mol
LogP2.54
Rot. Bonds6

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

1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 40779860) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID40779860
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-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]2CN(C)c1ccccc1
InChIInChI=1S/C20H32N4O/c1-15(2)22-20(25)21-12-19-11-16-9-10-24(19)14-17(16)13-23(3)18-7-5-4-6-8-18/h4-8,15-17,19H,9-14H2,1-3H3,(H2,21,22,25)/t16-,17-,19+/m0/s1
InChIKeyUDUJCKKEISXTOL-JENIJYKNSA-N
XLogP2.54
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (CID 40779860) is 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-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]2CN(C)c1ccccc1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is UDUJCKKEISXTOL-JENIJYKNSA-N. The full InChI is InChI=1S/C20H32N4O/c1-15(2)22-20(25)21-12-19-11-16-9-10-24(19)14-17(16)13-23(3)18-7-5-4-6-8-18/h4-8,15-17,19H,9-14H2,1-3H3,(H2,21,22,25)/t16-,17-,19+/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 344.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 40779860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).