(3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine

C26H26ClN3O3 — CID 72946936

IUPAC(3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN(CCCOc2ccc(-c3nc4ccc(Oc5ccc(Cl)cc5)cc4o3)cc2)C1
InChIInChI=1S/C26H26ClN3O3/c27-19-4-8-22(9-5-19)32-23-10-11-24-25(16-23)33-26(29-24)18-2-6-21(7-3-18)31-15-1-13-30-14-12-20(28)17-30/h2-11,16,20H,1,12-15,17,28H2/t20-/m0/s1
InChIKeyRUNVKPUPWWFXII-FQEVSTJZSA-N
MW463.97 g/mol
LogP5.74
Rot. Bonds8

About (3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine

(3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine (PubChem CID 72946936) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is (3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine
PubChem CID72946936
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name(3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN(CCCOc2ccc(-c3nc4ccc(Oc5ccc(Cl)cc5)cc4o3)cc2)C1
InChIInChI=1S/C26H26ClN3O3/c27-19-4-8-22(9-5-19)32-23-10-11-24-25(16-23)33-26(29-24)18-2-6-21(7-3-18)31-15-1-13-30-14-12-20(28)17-30/h2-11,16,20H,1,12-15,17,28H2/t20-/m0/s1
InChIKeyRUNVKPUPWWFXII-FQEVSTJZSA-N
XLogP5.74
TPSA73.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorophenoxy)-2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-1,3-benzoxazole
CID 72945019
6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine
CID 70897183
6-(4-chlorophenoxy)-2-[4-(3-morpholin-4-ylpropyl)phenyl]-1,3-benzoxazole
CID 72945974
3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 72946731
6-(4-chlorophenoxy)-2-(4-piperidin-4-yloxyphenyl)-1,3-benzoxazole
CID 122182660
2-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazole
CID 72946732
6-(4-chlorophenoxy)-2-[4-(2-methoxyethyl)phenyl]-1,3-benzoxazole
CID 72945603
2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole
CID 142715897
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
1-[3-(4-chlorophenoxy)propyl]-3-methylpyrrolidine
CID 138636815
3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 142715827

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine (CID 72946936) is (3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine is N[C@H]1CCN(CCCOc2ccc(-c3nc4ccc(Oc5ccc(Cl)cc5)cc4o3)cc2)C1.
What is the InChIKey of (3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine?
The InChIKey is RUNVKPUPWWFXII-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c27-19-4-8-22(9-5-19)32-23-10-11-24-25(16-23)33-26(29-24)18-2-6-21(7-3-18)31-15-1-13-30-14-12-20(28)17-30/h2-11,16,20H,1,12-15,17,28H2/t20-/m0/s1.
What are the key properties of (3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine?
(3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine has a molecular weight of 463.97 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine is sourced from PubChem (CID 72946936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).