[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium

C23H28NO3S+ — CID 8621344

IUPAC[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
SMILESCCOc1cc(C[NH2+][C@H](C)[C@@H](O)c2ccccc2)ccc1OCc1cccs1
InChIInChI=1S/C23H27NO3S/c1-3-26-22-14-18(11-12-21(22)27-16-20-10-7-13-28-20)15-24-17(2)23(25)19-8-5-4-6-9-19/h4-14,17,23-25H,3,15-16H2,1-2H3/p+1/t17-,23-/m1/s1
InChIKeyMTZMEPSUWXUKKI-UZUQRXQVSA-O
MW398.55 g/mol
LogP3.91
Rot. Bonds10

About [3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium

[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium (PubChem CID 8621344) has the molecular formula C23H28NO3S+ and a molecular weight of 398.55 g/mol. Its IUPAC name is [3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
PubChem CID8621344
Molecular FormulaC23H28NO3S+
Molecular Weight398.55 g/mol
Exact Mass398.18
IUPAC Name[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
SMILESCCOc1cc(C[NH2+][C@H](C)[C@@H](O)c2ccccc2)ccc1OCc1cccs1
InChIInChI=1S/C23H27NO3S/c1-3-26-22-14-18(11-12-21(22)27-16-20-10-7-13-28-20)15-24-17(2)23(25)19-8-5-4-6-9-19/h4-14,17,23-25H,3,15-16H2,1-2H3/p+1/t17-,23-/m1/s1
InChIKeyMTZMEPSUWXUKKI-UZUQRXQVSA-O
XLogP3.91
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium with MolForge

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Related Compounds

2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17331742
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-phenylethanamine
CID 4722179
cyclopropyl-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]azanium
CID 8621395
2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]thiophene
CID 28535748
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60657605
[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(4-methoxyphenyl)methyl]azanium
CID 7379837
(2R)-1-[2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 8621370
[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-(furan-2-ylmethyl)azanium
CID 7425090
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-phenylethanamine
CID 4715972
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17290142
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(3-phenylmethoxyphenyl)methyl]azanium
CID 7311571
(3-ethoxy-2-phenylmethoxyphenyl)methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 8637284

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The IUPAC name of [3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium (CID 8621344) is [3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium.
What is the SMILES notation for [3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The canonical SMILES for [3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium is CCOc1cc(C[NH2+][C@H](C)[C@@H](O)c2ccccc2)ccc1OCc1cccs1.
What is the InChIKey of [3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The InChIKey is MTZMEPSUWXUKKI-UZUQRXQVSA-O. The full InChI is InChI=1S/C23H27NO3S/c1-3-26-22-14-18(11-12-21(22)27-16-20-10-7-13-28-20)15-24-17(2)23(25)19-8-5-4-6-9-19/h4-14,17,23-25H,3,15-16H2,1-2H3/p+1/t17-,23-/m1/s1.
What are the key properties of [3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium has a molecular weight of 398.55 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium is sourced from PubChem (CID 8621344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).