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

C25H31NO2S2 — CID 14652359

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine
SMILESCOc1ccc(CCN(C)CC#CCC2(c3ccccc3)SCCCS2)cc1OC
InChIInChI=1S/C25H31NO2S2/c1-26(17-14-21-12-13-23(27-2)24(20-21)28-3)16-8-7-15-25(29-18-9-19-30-25)22-10-5-4-6-11-22/h4-6,10-13,20H,9,14-19H2,1-3H3
InChIKeyNAECOQJDHYMNSZ-UHFFFAOYSA-N
MW441.66 g/mol
LogP5.29
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine (PubChem CID 14652359) has the molecular formula C25H31NO2S2 and a molecular weight of 441.66 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine
PubChem CID14652359
Molecular FormulaC25H31NO2S2
Molecular Weight441.66 g/mol
Exact Mass441.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine
SMILESCOc1ccc(CCN(C)CC#CCC2(c3ccccc3)SCCCS2)cc1OC
InChIInChI=1S/C25H31NO2S2/c1-26(17-14-21-12-13-23(27-2)24(20-21)28-3)16-8-7-15-25(29-18-9-19-30-25)22-10-5-4-6-11-22/h4-6,10-13,20H,9,14-19H2,1-3H3
InChIKeyNAECOQJDHYMNSZ-UHFFFAOYSA-N
XLogP5.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine (CID 14652359) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine is COc1ccc(CCN(C)CC#CCC2(c3ccccc3)SCCCS2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine?
The InChIKey is NAECOQJDHYMNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2S2/c1-26(17-14-21-12-13-23(27-2)24(20-21)28-3)16-8-7-15-25(29-18-9-19-30-25)22-10-5-4-6-11-22/h4-6,10-13,20H,9,14-19H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine has a molecular weight of 441.66 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine is sourced from PubChem (CID 14652359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).