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

C23H29FN4O — CID 45230784

IUPACN-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine
SMILESCCN(Cc1cccc2nonc12)CC1CCCN(CCc2cccc(F)c2)C1
InChIInChI=1S/C23H29FN4O/c1-2-27(17-20-8-4-10-22-23(20)26-29-25-22)15-19-7-5-12-28(16-19)13-11-18-6-3-9-21(24)14-18/h3-4,6,8-10,14,19H,2,5,7,11-13,15-17H2,1H3
InChIKeyJCCVJOBEIRLUBF-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.14
Rot. Bonds8

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

N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine (PubChem CID 45230784) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine
PubChem CID45230784
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC NameN-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine
SMILESCCN(Cc1cccc2nonc12)CC1CCCN(CCc2cccc(F)c2)C1
InChIInChI=1S/C23H29FN4O/c1-2-27(17-20-8-4-10-22-23(20)26-29-25-22)15-19-7-5-12-28(16-19)13-11-18-6-3-9-21(24)14-18/h3-4,6,8-10,14,19H,2,5,7,11-13,15-17H2,1H3
InChIKeyJCCVJOBEIRLUBF-UHFFFAOYSA-N
XLogP4.14
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 30852832
N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 45230318
N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 45221873
4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol
CID 23723545
N-ethyl-N-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 42393054
N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)ethanamine
CID 25274770
N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide
CID 42594720
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-imidazol-1-ylacetamide
CID 45228521
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 45216720
N-ethyl-N-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-4-methyl-2-oxopentanamide
CID 42557076
N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 97275993
N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-(thiophen-3-ylmethyl)ethanamine
CID 45190351

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine (CID 45230784) is N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine is CCN(Cc1cccc2nonc12)CC1CCCN(CCc2cccc(F)c2)C1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine?
The InChIKey is JCCVJOBEIRLUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-2-27(17-20-8-4-10-22-23(20)26-29-25-22)15-19-7-5-12-28(16-19)13-11-18-6-3-9-21(24)14-18/h3-4,6,8-10,14,19H,2,5,7,11-13,15-17H2,1H3.
What are the key properties of N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine?
N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine has a molecular weight of 396.51 g/mol, XLogP of 4.14, 8 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-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 45230784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).