1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

C19H24N2O3 — CID 11906645

IUPAC1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)c2c(noc2C)C[C@]1(C)O
InChIInChI=1S/C19H24N2O3/c1-11(22)18-17(13-6-8-14(9-7-13)21(4)5)16-12(2)24-20-15(16)10-19(18,3)23/h6-9,17-18,23H,10H2,1-5H3/t17-,18-,19+/m1/s1
InChIKeyWJFPHIALWKFGEJ-QRVBRYPASA-N
MW328.41 g/mol
LogP2.69
Rot. Bonds3

About 1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (PubChem CID 11906645) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
PubChem CID11906645
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)c2c(noc2C)C[C@]1(C)O
InChIInChI=1S/C19H24N2O3/c1-11(22)18-17(13-6-8-14(9-7-13)21(4)5)16-12(2)24-20-15(16)10-19(18,3)23/h6-9,17-18,23H,10H2,1-5H3/t17-,18-,19+/m1/s1
InChIKeyWJFPHIALWKFGEJ-QRVBRYPASA-N
XLogP2.69
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (CID 11906645) is 1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is CC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)c2c(noc2C)C[C@]1(C)O.
What is the InChIKey of 1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is WJFPHIALWKFGEJ-QRVBRYPASA-N. The full InChI is InChI=1S/C19H24N2O3/c1-11(22)18-17(13-6-8-14(9-7-13)21(4)5)16-12(2)24-20-15(16)10-19(18,3)23/h6-9,17-18,23H,10H2,1-5H3/t17-,18-,19+/m1/s1.
What are the key properties of 1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 328.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R,6S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 11906645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).