N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine

C24H25NO2S — CID 44590138

IUPACN,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(C2=C(c3cccs3)CCOc3ccccc32)cc1
InChIInChI=1S/C24H25NO2S/c1-25(2)14-16-26-19-11-9-18(10-12-19)24-20-6-3-4-7-22(20)27-15-13-21(24)23-8-5-17-28-23/h3-12,17H,13-16H2,1-2H3
InChIKeyHQYSNGHACUNEIS-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.43
Rot. Bonds6

About N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine

N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine (PubChem CID 44590138) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine
PubChem CID44590138
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC NameN,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(C2=C(c3cccs3)CCOc3ccccc32)cc1
InChIInChI=1S/C24H25NO2S/c1-25(2)14-16-26-19-11-9-18(10-12-19)24-20-6-3-4-7-22(20)27-15-13-21(24)23-8-5-17-28-23/h3-12,17H,13-16H2,1-2H3
InChIKeyHQYSNGHACUNEIS-UHFFFAOYSA-N
XLogP5.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-[2-(3-Methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]morpholine
CID 44202270
3-{Methyl-[3-(4-thiophen-3-ylmethyl-phenoxy)-propyl]-amino}-propionic acid methyl ester
CID 9863103
3-{Methyl-[3-(4-thiophen-2-ylmethyl-phenoxy)-propyl]-amino}-propionic acid methyl ester
CID 9950170
1-[2-(4-Thiophen-3-ylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10708447
{Methyl-[2-(3-thiophen-2-yl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid
CID 11405950
{Methyl-[2-(3-thiophen-3-yl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid
CID 44444276
Teniloxazine
CID 119114
2-[4-[2-(3-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl-dimethyl-amine
CID 44202272
2-[4-[2-(4-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl-dimethyl-amine
CID 44202275
1-[2-(5-Benzyl-thiophen-2-yloxy)-ethyl]-pyrrolidine
CID 10708448
1-[2-(4-Phenylsulfanylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10829025
2-[4-[5-Methoxy-2-(3-methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl-dimethyl-amine
CID 44202257

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine (CID 44590138) is N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine is CN(C)CCOc1ccc(C2=C(c3cccs3)CCOc3ccccc32)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine?
The InChIKey is HQYSNGHACUNEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-25(2)14-16-26-19-11-9-18(10-12-19)24-20-6-3-4-7-22(20)27-15-13-21(24)23-8-5-17-28-23/h3-12,17H,13-16H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine?
N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine has a molecular weight of 391.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(4-thiophen-2-yl-2,3-dihydro-1-benzoxepin-5-yl)phenoxy]ethanamine is sourced from PubChem (CID 44590138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).