(5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole

C26H35N3O4 — CID 16744171

IUPAC(5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole
SMILESCCOc1ccccc1N1CCN(CCC[C@@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1
InChIInChI=1S/C26H35N3O4/c1-4-32-24-10-6-5-9-23(24)29-16-14-28(15-17-29)13-7-8-21-19-22(27-33-21)20-11-12-25(30-2)26(18-20)31-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3/t21-/m1/s1
InChIKeyBUSRXNBLQQVZCO-OAQYLSRUSA-N
MW453.58 g/mol
LogP4.20
Rot. Bonds10

About (5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole

(5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole (PubChem CID 16744171) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is (5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole
PubChem CID16744171
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name(5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole
SMILESCCOc1ccccc1N1CCN(CCC[C@@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1
InChIInChI=1S/C26H35N3O4/c1-4-32-24-10-6-5-9-23(24)29-16-14-28(15-17-29)13-7-8-21-19-22(27-33-21)20-11-12-25(30-2)26(18-20)31-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3/t21-/m1/s1
InChIKeyBUSRXNBLQQVZCO-OAQYLSRUSA-N
XLogP4.20
TPSA55.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 18753374
3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-1,2-oxazole
CID 22727360
2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid
CID 142664752
5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-3-phenyl-1,3-oxazolidin-2-one;hydrate;hydrochloride
CID 19811459
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(2-ethoxyphenyl)piperazine
CID 86795517
5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-phenyl-1,3-oxazolidin-2-one
CID 19811491
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
1-[2-(1,4-dioxan-2-yl)ethyl]-4-(2-ethoxyphenyl)piperazine
CID 139598682
5,6-dimethoxy-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydroinden-1-one
CID 70905609
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-oxazolidin-2-one;dihydrochloride
CID 19811467
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole (CID 16744171) is (5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole is CCOc1ccccc1N1CCN(CCC[C@@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1.
What is the InChIKey of (5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is BUSRXNBLQQVZCO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-4-32-24-10-6-5-9-23(24)29-16-14-28(15-17-29)13-7-8-21-19-22(27-33-21)20-11-12-25(30-2)26(18-20)31-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3/t21-/m1/s1.
What are the key properties of (5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole?
(5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 453.58 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3,4-dimethoxyphenyl)-5-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 16744171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).