(1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane

C21H34N4O — CID 74241524

IUPAC(1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCN1CCN(CCOc2ccccc2CN2C[C@H]3CC[C@@H](C2)NC3)CC1
InChIInChI=1S/C21H34N4O/c1-23-8-10-24(11-9-23)12-13-26-21-5-3-2-4-19(21)16-25-15-18-6-7-20(17-25)22-14-18/h2-5,18,20,22H,6-17H2,1H3/t18-,20-/m0/s1
InChIKeyFOVIXOONNSUXIA-ICSRJNTNSA-N
MW358.53 g/mol
LogP1.50
Rot. Bonds6

About (1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 74241524) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is (1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID74241524
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name(1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCN1CCN(CCOc2ccccc2CN2C[C@H]3CC[C@@H](C2)NC3)CC1
InChIInChI=1S/C21H34N4O/c1-23-8-10-24(11-9-23)12-13-26-21-5-3-2-4-19(21)16-25-15-18-6-7-20(17-25)22-14-18/h2-5,18,20,22H,6-17H2,1H3/t18-,20-/m0/s1
InChIKeyFOVIXOONNSUXIA-ICSRJNTNSA-N
XLogP1.50
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-4-methyl-1,4-diazepane
CID 91792612
1-methyl-4-[2-[2-[[(3R)-3-propan-2-ylpiperidin-1-yl]methyl]phenoxy]ethyl]piperazine
CID 99930492
(3R,4R)-4-cyclopropyl-3-methyl-1-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]piperidin-4-ol
CID 72877253
(3S)-1-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-amine
CID 99941836
1-[2-[2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]ethyl]-4-methylpiperazine
CID 77088646
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 62438685
[(2R)-1-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]piperidin-2-yl]methanamine
CID 99953156
(1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133133786
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62438868
1-methyl-4-[3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]propyl]piperazine
CID 170863761
(3aR,7aR)-2-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811740
(3S)-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99927491

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 74241524) is (1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane is CN1CCN(CCOc2ccccc2CN2C[C@H]3CC[C@@H](C2)NC3)CC1.
What is the InChIKey of (1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is FOVIXOONNSUXIA-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H34N4O/c1-23-8-10-24(11-9-23)12-13-26-21-5-3-2-4-19(21)16-25-15-18-6-7-20(17-25)22-14-18/h2-5,18,20,22H,6-17H2,1H3/t18-,20-/m0/s1.
What are the key properties of (1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 358.53 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 74241524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).