1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol

C25H29NO3S — CID 18267024

IUPAC1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol
SMILESOC(COc1ccc(-c2ccccc2)cc1)CN(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C25H29NO3S/c27-22(16-26(17-24-8-4-14-28-24)18-25-9-5-15-30-25)19-29-23-12-10-21(11-13-23)20-6-2-1-3-7-20/h1-3,5-7,9-13,15,22,24,27H,4,8,14,16-19H2
InChIKeyKTYUZXKZGJUYAE-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.84
Rot. Bonds10

About 1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol

1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 18267024) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID18267024
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol
SMILESOC(COc1ccc(-c2ccccc2)cc1)CN(Cc1cccs1)CC1CCCO1
InChIInChI=1S/C25H29NO3S/c27-22(16-26(17-24-8-4-14-28-24)18-25-9-5-15-30-25)19-29-23-12-10-21(11-13-23)20-6-2-1-3-7-20/h1-3,5-7,9-13,15,22,24,27H,4,8,14,16-19H2
InChIKeyKTYUZXKZGJUYAE-UHFFFAOYSA-N
XLogP4.84
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[[(2S)-oxolan-2-yl]methyl-(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93147229
(2R)-1-[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129419580
(2R)-1-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129428443
(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93099028
(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93163081
(2R)-1-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]-3-pyrazol-1-ylpropan-2-ol
CID 98723804
(2R)-1-(4-chlorophenoxy)-3-[(5-methylfuran-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98628192
1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
CID 46007511
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-en-1-amine
CID 78807506
1-[(2S)-oxolan-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 39973516
(2R)-1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98688528
(2S)-1-[(5-methylfuran-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 129419545

Frequently Asked Questions

What is the IUPAC name of 1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of 1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol (CID 18267024) is 1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for 1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol is OC(COc1ccc(-c2ccccc2)cc1)CN(Cc1cccs1)CC1CCCO1.
What is the InChIKey of 1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is KTYUZXKZGJUYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c27-22(16-26(17-24-8-4-14-28-24)18-25-9-5-15-30-25)19-29-23-12-10-21(11-13-23)20-6-2-1-3-7-20/h1-3,5-7,9-13,15,22,24,27H,4,8,14,16-19H2.
What are the key properties of 1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol?
1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 423.58 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 18267024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).