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

C23H29FN2O2 — CID 45182470

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
SMILESCN(Cc1cccc2c1OCO2)CC1CCCN(CCc2ccc(F)cc2)C1
InChIInChI=1S/C23H29FN2O2/c1-25(16-20-5-2-6-22-23(20)28-17-27-22)14-19-4-3-12-26(15-19)13-11-18-7-9-21(24)10-8-18/h2,5-10,19H,3-4,11-17H2,1H3
InChIKeyVQULCBOLZCXOCF-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.94
Rot. Bonds7

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

N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine (PubChem CID 45182470) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
PubChem CID45182470
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
SMILESCN(Cc1cccc2c1OCO2)CC1CCCN(CCc2ccc(F)cc2)C1
InChIInChI=1S/C23H29FN2O2/c1-25(16-20-5-2-6-22-23(20)28-17-27-22)14-19-4-3-12-26(15-19)13-11-18-7-9-21(24)10-8-18/h2,5-10,19H,3-4,11-17H2,1H3
InChIKeyVQULCBOLZCXOCF-UHFFFAOYSA-N
XLogP3.94
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylcyclobutanamine
CID 26392696
N-benzyl-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 23723586
N-[(2,4-difluorophenyl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42392291
N-[(2,4-difluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45242143
5-chloro-4-[[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-2-methoxyphenol
CID 42287648
2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 97281951
1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 42522169
3-(2-fluorophenyl)-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylpropanamide
CID 42402093
1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 42094947
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-(quinolin-8-ylmethyl)methanamine
CID 45168179
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 42212910
1-[(3R)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 42100663

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine (CID 45182470) is N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine is CN(Cc1cccc2c1OCO2)CC1CCCN(CCc2ccc(F)cc2)C1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine?
The InChIKey is VQULCBOLZCXOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-25(16-20-5-2-6-22-23(20)28-17-27-22)14-19-4-3-12-26(15-19)13-11-18-7-9-21(24)10-8-18/h2,5-10,19H,3-4,11-17H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine has a molecular weight of 384.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 45182470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).