2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine

C26H27NO4S — CID 24816199

IUPAC2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc2ccccc12)c1cccs1.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C18H19NOS.C8H8O3/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;9-7(8(10)11)6-4-2-1-3-5-6/h2-10,13,17,19H,11-12H2,1H3;1-5,7,9H,(H,10,11)
InChIKeyZKOFKPWEYGLQDZ-UHFFFAOYSA-N
MW449.57 g/mol
LogP5.44
Rot. Bonds8

About 2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine

2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine (PubChem CID 24816199) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
PubChem CID24816199
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc2ccccc12)c1cccs1.O=C(O)C(O)c1ccccc1
InChIInChI=1S/C18H19NOS.C8H8O3/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;9-7(8(10)11)6-4-2-1-3-5-6/h2-10,13,17,19H,11-12H2,1H3;1-5,7,9H,(H,10,11)
InChIKeyZKOFKPWEYGLQDZ-UHFFFAOYSA-N
XLogP5.44
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(Z)-but-2-enedioic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 23649462
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 159846692
3-naphthalen-1-yloxy-N-(1-phenylethyl)-3-thiophen-2-ylpropan-1-amine
CID 151174384
ethane;N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]acetamide
CID 144673562
(3S)-3-naphthalen-1-yloxy-3-thiophen-2-yl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 57383548
(2S)-2-hydroxy-2-phenylacetic acid;(1S)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
CID 11515325
(3R)-3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 135145347
N-methyl-3-(2-oxidoisoquinolin-2-ium-5-yl)oxy-3-thiophen-2-ylpropan-1-amine
CID 135145361
1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea
CID 54756197
N-methyl-3-(3-methylthiophen-2-yl)-3-naphthalen-1-yloxypropan-1-amine
CID 54073821

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine (CID 24816199) is 2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine is CNCCC(Oc1cccc2ccccc12)c1cccs1.O=C(O)C(O)c1ccccc1.
What is the InChIKey of 2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
The InChIKey is ZKOFKPWEYGLQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS.C8H8O3/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;9-7(8(10)11)6-4-2-1-3-5-6/h2-10,13,17,19H,11-12H2,1H3;1-5,7,9H,(H,10,11).
What are the key properties of 2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine?
2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine has a molecular weight of 449.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-phenylacetic acid;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 24816199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).