N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide

C17H26N4O — CID 75441606

IUPACN-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(C)NCC2CN3CCN2CC3)c1
InChIInChI=1S/C17H26N4O/c1-13(15-4-3-5-16(10-15)19-14(2)22)18-11-17-12-20-6-8-21(17)9-7-20/h3-5,10,13,17-18H,6-9,11-12H2,1-2H3,(H,19,22)
InChIKeyCEMIZWALUMOYFZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.30
Rot. Bonds5

About N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide

N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide (PubChem CID 75441606) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide
PubChem CID75441606
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC NameN-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(C)NCC2CN3CCN2CC3)c1
InChIInChI=1S/C17H26N4O/c1-13(15-4-3-5-16(10-15)19-14(2)22)18-11-17-12-20-6-8-21(17)9-7-20/h3-5,10,13,17-18H,6-9,11-12H2,1-2H3,(H,19,22)
InChIKeyCEMIZWALUMOYFZ-UHFFFAOYSA-N
XLogP1.30
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43752163
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CID 115718801
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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide?
The IUPAC name of N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide (CID 75441606) is N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide is CC(=O)Nc1cccc(C(C)NCC2CN3CCN2CC3)c1.
What is the InChIKey of N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide?
The InChIKey is CEMIZWALUMOYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-13(15-4-3-5-16(10-15)19-14(2)22)18-11-17-12-20-6-8-21(17)9-7-20/h3-5,10,13,17-18H,6-9,11-12H2,1-2H3,(H,19,22).
What are the key properties of N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide?
N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide has a molecular weight of 302.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)ethyl]phenyl]acetamide is sourced from PubChem (CID 75441606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).