1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine

C23H28Br2N2O2 — CID 68924781

IUPAC1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN([C@@H]2c3ccccc3OC[C@H]2OCc2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C23H28Br2N2O2/c1-26(2)19-7-9-27(10-8-19)23-20-5-3-4-6-21(20)29-15-22(23)28-14-16-11-17(24)13-18(25)12-16/h3-6,11-13,19,22-23H,7-10,14-15H2,1-2H3/t22-,23-/m1/s1
InChIKeyLECYQUSWBDOYSY-DHIUTWEWSA-N
MW524.30 g/mol
LogP5.26
Rot. Bonds5

About 1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine

1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine (PubChem CID 68924781) has the molecular formula C23H28Br2N2O2 and a molecular weight of 524.30 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine
PubChem CID68924781
Molecular FormulaC23H28Br2N2O2
Molecular Weight524.30 g/mol
Exact Mass522.05
IUPAC Name1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN([C@@H]2c3ccccc3OC[C@H]2OCc2cc(Br)cc(Br)c2)CC1
InChIInChI=1S/C23H28Br2N2O2/c1-26(2)19-7-9-27(10-8-19)23-20-5-3-4-6-21(20)29-15-22(23)28-14-16-11-17(24)13-18(25)12-16/h3-6,11-13,19,22-23H,7-10,14-15H2,1-2H3/t22-,23-/m1/s1
InChIKeyLECYQUSWBDOYSY-DHIUTWEWSA-N
XLogP5.26
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.30
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine (CID 68924781) is 1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN([C@@H]2c3ccccc3OC[C@H]2OCc2cc(Br)cc(Br)c2)CC1.
What is the InChIKey of 1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is LECYQUSWBDOYSY-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H28Br2N2O2/c1-26(2)19-7-9-27(10-8-19)23-20-5-3-4-6-21(20)29-15-22(23)28-14-16-11-17(24)13-18(25)12-16/h3-6,11-13,19,22-23H,7-10,14-15H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine?
1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 524.30 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 68924781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).