N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine

C22H28ClNS2 — CID 22758417

IUPACN-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine
SMILESCN(CCCC1(c2ccccc2)SCCCS1)CCc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClNS2/c1-24(16-13-19-9-11-21(23)12-10-19)15-5-14-22(25-17-6-18-26-22)20-7-3-2-4-8-20/h2-4,7-12H,5-6,13-18H2,1H3
InChIKeyCESARNHNESBGSG-UHFFFAOYSA-N
MW406.06 g/mol
LogP6.32
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine

N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine (PubChem CID 22758417) has the molecular formula C22H28ClNS2 and a molecular weight of 406.06 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine
PubChem CID22758417
Molecular FormulaC22H28ClNS2
Molecular Weight406.06 g/mol
Exact Mass405.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine
SMILESCN(CCCC1(c2ccccc2)SCCCS1)CCc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClNS2/c1-24(16-13-19-9-11-21(23)12-10-19)15-5-14-22(25-17-6-18-26-22)20-7-3-2-4-8-20/h2-4,7-12H,5-6,13-18H2,1H3
InChIKeyCESARNHNESBGSG-UHFFFAOYSA-N
XLogP6.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.06
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine (CID 22758417) is N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine is CN(CCCC1(c2ccccc2)SCCCS1)CCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine?
The InChIKey is CESARNHNESBGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNS2/c1-24(16-13-19-9-11-21(23)12-10-19)15-5-14-22(25-17-6-18-26-22)20-7-3-2-4-8-20/h2-4,7-12H,5-6,13-18H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine?
N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine has a molecular weight of 406.06 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-N-methyl-3-(2-phenyl-1,3-dithian-2-yl)propan-1-amine is sourced from PubChem (CID 22758417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).