1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone

C21H27NO4 — CID 35858343

IUPAC1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OC[C@H](O)CN(C)Cc2ccc([C@@H]3C[C@H]3C)o2)c1
InChIInChI=1S/C21H27NO4/c1-14-9-20(14)21-8-7-19(26-21)12-22(3)11-17(24)13-25-18-6-4-5-16(10-18)15(2)23/h4-8,10,14,17,20,24H,9,11-13H2,1-3H3/t14-,17-,20-/m1/s1
InChIKeyWDVWUPBTCOESCG-WIBUTAKZSA-N
MW357.45 g/mol
LogP3.48
Rot. Bonds9

About 1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone

1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone (PubChem CID 35858343) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone
PubChem CID35858343
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OC[C@H](O)CN(C)Cc2ccc([C@@H]3C[C@H]3C)o2)c1
InChIInChI=1S/C21H27NO4/c1-14-9-20(14)21-8-7-19(26-21)12-22(3)11-17(24)13-25-18-6-4-5-16(10-18)15(2)23/h4-8,10,14,17,20,24H,9,11-13H2,1-3H3/t14-,17-,20-/m1/s1
InChIKeyWDVWUPBTCOESCG-WIBUTAKZSA-N
XLogP3.48
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone with MolForge

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Related Compounds

(2R)-1-(4-ethoxyphenoxy)-3-[methyl-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propan-2-ol
CID 26005270
1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 32677304
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 110877527
methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate
CID 17477681
1-[3-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 51077725
1-[3-(2-ethylbutoxy)phenyl]ethanone
CID 82927221
N-(2,5-dimethoxyphenyl)-2-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]acetamide
CID 40882664
1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 55346104
ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 86931329
N-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 60717848
(2S)-1-[benzyl(methyl)amino]-3-[4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42342616
1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
CID 111120281

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone (CID 35858343) is 1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone is CC(=O)c1cccc(OC[C@H](O)CN(C)Cc2ccc([C@@H]3C[C@H]3C)o2)c1.
What is the InChIKey of 1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone?
The InChIKey is WDVWUPBTCOESCG-WIBUTAKZSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-9-20(14)21-8-7-19(26-21)12-22(3)11-17(24)13-25-18-6-4-5-16(10-18)15(2)23/h4-8,10,14,17,20,24H,9,11-13H2,1-3H3/t14-,17-,20-/m1/s1.
What are the key properties of 1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone?
1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone has a molecular weight of 357.45 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone is sourced from PubChem (CID 35858343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).