(2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine

C27H39NO4S2 — CID 3074892

IUPAC(2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
SMILESCOc1ccc(CCN(C)C[C@H](C)CC2(c3ccc(OC)c(OC)c3)SCCCS2)cc1OC
InChIInChI=1S/C27H39NO4S2/c1-20(19-28(2)13-12-21-8-10-23(29-3)25(16-21)31-5)18-27(33-14-7-15-34-27)22-9-11-24(30-4)26(17-22)32-6/h8-11,16-17,20H,7,12-15,18-19H2,1-6H3/t20-/m1/s1
InChIKeyMVSRAALPTQIRFB-HXUWFJFHSA-N
MW505.75 g/mol
LogP5.94
Rot. Bonds12

About (2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine

(2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine (PubChem CID 3074892) has the molecular formula C27H39NO4S2 and a molecular weight of 505.75 g/mol. Its IUPAC name is (2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
PubChem CID3074892
Molecular FormulaC27H39NO4S2
Molecular Weight505.75 g/mol
Exact Mass505.23
IUPAC Name(2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
SMILESCOc1ccc(CCN(C)C[C@H](C)CC2(c3ccc(OC)c(OC)c3)SCCCS2)cc1OC
InChIInChI=1S/C27H39NO4S2/c1-20(19-28(2)13-12-21-8-10-23(29-3)25(16-21)31-5)18-27(33-14-7-15-34-27)22-9-11-24(30-4)26(17-22)32-6/h8-11,16-17,20H,7,12-15,18-19H2,1-6H3/t20-/m1/s1
InChIKeyMVSRAALPTQIRFB-HXUWFJFHSA-N
XLogP5.94
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine?
The IUPAC name of (2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine (CID 3074892) is (2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine.
What is the SMILES notation for (2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine?
The canonical SMILES for (2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine is COc1ccc(CCN(C)C[C@H](C)CC2(c3ccc(OC)c(OC)c3)SCCCS2)cc1OC.
What is the InChIKey of (2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine?
The InChIKey is MVSRAALPTQIRFB-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H39NO4S2/c1-20(19-28(2)13-12-21-8-10-23(29-3)25(16-21)31-5)18-27(33-14-7-15-34-27)22-9-11-24(30-4)26(17-22)32-6/h8-11,16-17,20H,7,12-15,18-19H2,1-6H3/t20-/m1/s1.
What are the key properties of (2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine?
(2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine has a molecular weight of 505.75 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 3074892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).