(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C22H26N4O2 — CID 11485757

IUPAC(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCNC(=O)Nc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C22H26N4O2/c1-23-22(28)25-19-8-4-16(5-9-19)15-2-6-18(7-3-15)24-21(27)20-14-26-12-10-17(20)11-13-26/h2-9,17,20H,10-14H2,1H3,(H,24,27)(H2,23,25,28)/t20-/m0/s1
InChIKeyWUPFGSNDLKXKDD-FQEVSTJZSA-N
MW378.48 g/mol
LogP3.39
Rot. Bonds4

About (3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11485757) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11485757
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCNC(=O)Nc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C22H26N4O2/c1-23-22(28)25-19-8-4-16(5-9-19)15-2-6-18(7-3-15)24-21(27)20-14-26-12-10-17(20)11-13-26/h2-9,17,20H,10-14H2,1H3,(H,24,27)(H2,23,25,28)/t20-/m0/s1
InChIKeyWUPFGSNDLKXKDD-FQEVSTJZSA-N
XLogP3.39
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11485757) is (3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CNC(=O)Nc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1.
What is the InChIKey of (3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is WUPFGSNDLKXKDD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-23-22(28)25-19-8-4-16(5-9-19)15-2-6-18(7-3-15)24-21(27)20-14-26-12-10-17(20)11-13-26/h2-9,17,20H,10-14H2,1H3,(H,24,27)(H2,23,25,28)/t20-/m0/s1.
What are the key properties of (3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11485757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).