4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide

C22H34N4O2 — CID 28991031

IUPAC4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCOCC2)cc1
InChIInChI=1S/C22H34N4O2/c1-24(2)20-5-3-17(4-6-20)22(27)23-14-21-13-18-7-8-26(21)16-19(18)15-25-9-11-28-12-10-25/h3-6,18-19,21H,7-16H2,1-2H3,(H,23,27)/t18-,19-,21+/m0/s1
InChIKeyJIAQPCFYFYRPNP-IRFCIJBXSA-N
MW386.54 g/mol
LogP1.52
Rot. Bonds6

About 4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide

4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (PubChem CID 28991031) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
PubChem CID28991031
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCOCC2)cc1
InChIInChI=1S/C22H34N4O2/c1-24(2)20-5-3-17(4-6-20)22(27)23-14-21-13-18-7-8-26(21)16-19(18)15-25-9-11-28-12-10-25/h3-6,18-19,21H,7-16H2,1-2H3,(H,23,27)/t18-,19-,21+/m0/s1
InChIKeyJIAQPCFYFYRPNP-IRFCIJBXSA-N
XLogP1.52
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide (CID 28991031) is 4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCOCC2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
The InChIKey is JIAQPCFYFYRPNP-IRFCIJBXSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-24(2)20-5-3-17(4-6-20)22(27)23-14-21-13-18-7-8-26(21)16-19(18)15-25-9-11-28-12-10-25/h3-6,18-19,21H,7-16H2,1-2H3,(H,23,27)/t18-,19-,21+/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide?
4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide has a molecular weight of 386.54 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide is sourced from PubChem (CID 28991031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).