1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane

C19H26N2O2S — CID 3746492

IUPAC1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCCOc1cc(C(c2cccs2)N2CCCNCC2)ccc1OC
InChIInChI=1S/C19H26N2O2S/c1-3-23-17-14-15(7-8-16(17)22-2)19(18-6-4-13-24-18)21-11-5-9-20-10-12-21/h4,6-8,13-14,19-20H,3,5,9-12H2,1-2H3
InChIKeyIJVXLEIUPCGLCN-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.54
Rot. Bonds6

About 1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane

1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane (PubChem CID 3746492) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
PubChem CID3746492
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCCOc1cc(C(c2cccs2)N2CCCNCC2)ccc1OC
InChIInChI=1S/C19H26N2O2S/c1-3-23-17-14-15(7-8-16(17)22-2)19(18-6-4-13-24-18)21-11-5-9-20-10-12-21/h4,6-8,13-14,19-20H,3,5,9-12H2,1-2H3
InChIKeyIJVXLEIUPCGLCN-UHFFFAOYSA-N
XLogP3.54
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 5211514
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3501372
2-ethoxy-4-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171274568
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
1-[(3-ethoxy-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3478154
1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3832426
2-ethoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171287197
1-[(S)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethyl]piperazine
CID 171290700
1-[(3-ethoxy-4-methoxyphenyl)-phenylmethyl]piperazine
CID 3967405
1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3804047
1-[(S)-(4-methoxy-3-methylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295210

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane (CID 3746492) is 1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane is CCOc1cc(C(c2cccs2)N2CCCNCC2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The InChIKey is IJVXLEIUPCGLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-3-23-17-14-15(7-8-16(17)22-2)19(18-6-4-13-24-18)21-11-5-9-20-10-12-21/h4,6-8,13-14,19-20H,3,5,9-12H2,1-2H3.
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane has a molecular weight of 346.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3746492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).