(3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine

C21H25FN2O3 — CID 28979968

IUPAC(3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN(Cc3ccccc3F)C1)OCO2
InChIInChI=1S/C21H25FN2O3/c1-25-19-10-21-20(26-14-27-21)9-16(19)11-23-17-6-4-8-24(13-17)12-15-5-2-3-7-18(15)22/h2-3,5,7,9-10,17,23H,4,6,8,11-14H2,1H3/t17-/m0/s1
InChIKeyBEUAXANHTBBCOF-KRWDZBQOSA-N
MW372.44 g/mol
LogP3.32
Rot. Bonds6

About (3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine

(3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine (PubChem CID 28979968) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is (3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine
PubChem CID28979968
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name(3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine
SMILESCOc1cc2c(cc1CN[C@H]1CCCN(Cc3ccccc3F)C1)OCO2
InChIInChI=1S/C21H25FN2O3/c1-25-19-10-21-20(26-14-27-21)9-16(19)11-23-17-6-4-8-24(13-17)12-15-5-2-3-7-18(15)22/h2-3,5,7,9-10,17,23H,4,6,8,11-14H2,1H3/t17-/m0/s1
InChIKeyBEUAXANHTBBCOF-KRWDZBQOSA-N
XLogP3.32
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine with MolForge

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Related Compounds

2-ethoxy-6-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]phenol
CID 45167838
(3S)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]piperidin-3-amine
CID 51656625
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
CID 131918704
1-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]-1-methylpyrrol-3-yl]ethanone
CID 131943324
N-[(5-chloro-2-methoxyphenyl)methyl]-1-ethylpiperidin-3-amine
CID 61169801
1-[(2-fluorophenyl)methyl]-3-methoxypiperidine
CID 136523280
(3S)-1-benzyl-N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyrrolidin-3-amine
CID 30618496
N-(3-chloro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43922023
N-[(2,3-difluorophenyl)methyl]-1-ethylpiperidin-3-amine
CID 63667561
1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-amine
CID 61169019
(3S)-N-[(2-methoxyphenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 91547218
1-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918336

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine?
The IUPAC name of (3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine (CID 28979968) is (3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine is COc1cc2c(cc1CN[C@H]1CCCN(Cc3ccccc3F)C1)OCO2.
What is the InChIKey of (3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine?
The InChIKey is BEUAXANHTBBCOF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-25-19-10-21-20(26-14-27-21)9-16(19)11-23-17-6-4-8-24(13-17)12-15-5-2-3-7-18(15)22/h2-3,5,7,9-10,17,23H,4,6,8,11-14H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine?
(3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine has a molecular weight of 372.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-amine is sourced from PubChem (CID 28979968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).