N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine

C22H27FN4O — CID 42241330

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
SMILESCN(Cc1ccc2nonc2c1)CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN4O/c1-26(16-19-4-7-21-22(14-19)25-28-24-21)15-18-9-12-27(13-10-18)11-8-17-2-5-20(23)6-3-17/h2-7,14,18H,8-13,15-16H2,1H3
InChIKeyZVBMRFMVBUECGY-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.75
Rot. Bonds7

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine

N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine (PubChem CID 42241330) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
PubChem CID42241330
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
SMILESCN(Cc1ccc2nonc2c1)CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN4O/c1-26(16-19-4-7-21-22(14-19)25-28-24-21)15-18-9-12-27(13-10-18)11-8-17-2-5-20(23)6-3-17/h2-7,14,18H,8-13,15-16H2,1H3
InChIKeyZVBMRFMVBUECGY-UHFFFAOYSA-N
XLogP3.75
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 26407576
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine
CID 25450190
2-chloro-4-[[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenol
CID 42461723
4-[[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 28953395
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)methanamine
CID 45174931
5-[[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-2-methoxyphenol
CID 25303878
1-[2-(4-fluorophenyl)ethyl]-4-[2-(4-methylpiperidin-1-yl)ethyl]piperazine
CID 84589032
1-(1-ethylpyrrolidin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine
CID 166673507
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-(quinolin-2-ylmethyl)methanamine
CID 26396180
8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 19045246
1-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 42518255
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 56700615

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine (CID 42241330) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine is CN(Cc1ccc2nonc2c1)CC1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine?
The InChIKey is ZVBMRFMVBUECGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-26(16-19-4-7-21-22(14-19)25-28-24-21)15-18-9-12-27(13-10-18)11-8-17-2-5-20(23)6-3-17/h2-7,14,18H,8-13,15-16H2,1H3.
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine has a molecular weight of 382.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methylmethanamine is sourced from PubChem (CID 42241330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).