N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide

C26H34N4O3 — CID 90047727

IUPACN-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide
SMILESCNC(=O)c1ccc(Oc2ccc(C(C)(C)NC(=O)NC3(C)CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C26H34N4O3/c1-25(2,28-24(32)29-26(3)17-30-15-13-20(26)14-16-30)19-7-11-22(12-8-19)33-21-9-5-18(6-10-21)23(31)27-4/h5-12,20H,13-17H2,1-4H3,(H,27,31)(H2,28,29,32)
InChIKeyHCIBTGUAWVHDKJ-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.86
Rot. Bonds6

About N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide

N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide (PubChem CID 90047727) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide.

Molecular Properties

Compound NameN-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide
PubChem CID90047727
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide
SMILESCNC(=O)c1ccc(Oc2ccc(C(C)(C)NC(=O)NC3(C)CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C26H34N4O3/c1-25(2,28-24(32)29-26(3)17-30-15-13-20(26)14-16-30)19-7-11-22(12-8-19)33-21-9-5-18(6-10-21)23(31)27-4/h5-12,20H,13-17H2,1-4H3,(H,27,31)(H2,28,29,32)
InChIKeyHCIBTGUAWVHDKJ-UHFFFAOYSA-N
XLogP3.86
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide?
The IUPAC name of N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide (CID 90047727) is N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide.
What is the SMILES notation for N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide?
The canonical SMILES for N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide is CNC(=O)c1ccc(Oc2ccc(C(C)(C)NC(=O)NC3(C)CN4CCC3CC4)cc2)cc1.
What is the InChIKey of N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide?
The InChIKey is HCIBTGUAWVHDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-25(2,28-24(32)29-26(3)17-30-15-13-20(26)14-16-30)19-7-11-22(12-8-19)33-21-9-5-18(6-10-21)23(31)27-4/h5-12,20H,13-17H2,1-4H3,(H,27,31)(H2,28,29,32).
What are the key properties of N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide?
N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide has a molecular weight of 450.58 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[2-[(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)carbamoylamino]propan-2-yl]phenoxy]benzamide is sourced from PubChem (CID 90047727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).