[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol

C27H34N2O2S — CID 146308829

IUPAC[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol
SMILESCNCCC(Oc1ccccc1CN1CCC(CO)(c2ccccc2)CC1)c1cccs1
InChIInChI=1S/C27H34N2O2S/c1-28-16-13-25(26-12-7-19-32-26)31-24-11-6-5-8-22(24)20-29-17-14-27(21-30,15-18-29)23-9-3-2-4-10-23/h2-12,19,25,28,30H,13-18,20-21H2,1H3
InChIKeyKAXWXNCYHBWIJF-UHFFFAOYSA-N
MW450.65 g/mol
LogP5.00
Rot. Bonds10

About [1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol

[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol (PubChem CID 146308829) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is [1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol
PubChem CID146308829
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC Name[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol
SMILESCNCCC(Oc1ccccc1CN1CCC(CO)(c2ccccc2)CC1)c1cccs1
InChIInChI=1S/C27H34N2O2S/c1-28-16-13-25(26-12-7-19-32-26)31-24-11-6-5-8-22(24)20-29-17-14-27(21-30,15-18-29)23-9-3-2-4-10-23/h2-12,19,25,28,30H,13-18,20-21H2,1H3
InChIKeyKAXWXNCYHBWIJF-UHFFFAOYSA-N
XLogP5.00
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine
CID 138723905
3-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 146308662
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
N-methyl-3-[2-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146308767
N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527680
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
CID 11639633
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 139518653
(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 23649462
2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 24816199
(3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid
CID 71582178

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol?
The IUPAC name of [1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol (CID 146308829) is [1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol is CNCCC(Oc1ccccc1CN1CCC(CO)(c2ccccc2)CC1)c1cccs1.
What is the InChIKey of [1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol?
The InChIKey is KAXWXNCYHBWIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-28-16-13-25(26-12-7-19-32-26)31-24-11-6-5-8-22(24)20-29-17-14-27(21-30,15-18-29)23-9-3-2-4-10-23/h2-12,19,25,28,30H,13-18,20-21H2,1H3.
What are the key properties of [1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol?
[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol has a molecular weight of 450.65 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol is sourced from PubChem (CID 146308829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).