N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine

C30H43NO3S2Si — CID 14652368

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine
SMILESCOc1ccc(CCN(C)CC#CCCC(O[Si](C)(C)C)(c2ccccc2)C2SCCCS2)cc1OC
InChIInChI=1S/C30H43NO3S2Si/c1-31(21-18-25-16-17-27(32-2)28(24-25)33-3)20-12-8-11-19-30(34-37(4,5)6,26-14-9-7-10-15-26)29-35-22-13-23-36-29/h7,9-10,14-17,24,29H,11,13,18-23H2,1-6H3
InChIKeyNTPCTAVOOTZCML-UHFFFAOYSA-N
MW557.90 g/mol
LogP6.90
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine (PubChem CID 14652368) has the molecular formula C30H43NO3S2Si and a molecular weight of 557.90 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine
PubChem CID14652368
Molecular FormulaC30H43NO3S2Si
Molecular Weight557.90 g/mol
Exact Mass557.25
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine
SMILESCOc1ccc(CCN(C)CC#CCCC(O[Si](C)(C)C)(c2ccccc2)C2SCCCS2)cc1OC
InChIInChI=1S/C30H43NO3S2Si/c1-31(21-18-25-16-17-27(32-2)28(24-25)33-3)20-12-8-11-19-30(34-37(4,5)6,26-14-9-7-10-15-26)29-35-22-13-23-36-29/h7,9-10,14-17,24,29H,11,13,18-23H2,1-6H3
InChIKeyNTPCTAVOOTZCML-UHFFFAOYSA-N
XLogP6.90
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.90
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tiapamil
CID 42107
Tiapamil Hydrochloride
CID 23621171
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine
CID 14652359
6-[2-(3,4-Dimethoxyphenyl)ethyl-methylamino]-1-(1,3-dithian-2-yl)-1-phenylhex-4-yn-1-ol
CID 14652371
Ro 44-5912
CID 197370
Ro 44-5911
CID 3074892
Ro 11-2933
CID 115215
N-(3,4-dimethoxyphenethyl)-N-methyl-2-(2-naphthyl)-m-dithiane-2-propylamine hydrochloride
CID 9892806
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dithian-2-yl]propan-1-amine;hydrochloride
CID 129630339
1,3-Dithiane-2-propanamine, 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-, 1,1,3,3-tetraoxide, hydrochloride (1:1)
CID 6917759
N-(3,4-dimethoxyphenethyl)-N-methyl-2-(naphthyl)-m-dithiane-2-propylamine hydrochloride
CID 129719632
4-[2-(3,4-Dimethoxyphenyl)ethyl]thiomorpholine
CID 138963827

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine (CID 14652368) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine is COc1ccc(CCN(C)CC#CCCC(O[Si](C)(C)C)(c2ccccc2)C2SCCCS2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine?
The InChIKey is NTPCTAVOOTZCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO3S2Si/c1-31(21-18-25-16-17-27(32-2)28(24-25)33-3)20-12-8-11-19-30(34-37(4,5)6,26-14-9-7-10-15-26)29-35-22-13-23-36-29/h7,9-10,14-17,24,29H,11,13,18-23H2,1-6H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine has a molecular weight of 557.90 g/mol, XLogP of 6.90, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(1,3-dithian-2-yl)-N-methyl-6-phenyl-6-trimethylsilyloxyhex-2-yn-1-amine is sourced from PubChem (CID 14652368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).