1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane

C19H32N2O2 — CID 3285664

IUPAC1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane
SMILESCCCCC(c1ccc(OC)c(OCC)c1)N1CCCNCC1
InChIInChI=1S/C19H32N2O2/c1-4-6-8-17(21-13-7-11-20-12-14-21)16-9-10-18(22-3)19(15-16)23-5-2/h9-10,15,17,20H,4-8,11-14H2,1-3H3
InChIKeyHFXWQZRRIYXFNH-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.62
Rot. Bonds8

About 1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane

1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane (PubChem CID 3285664) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane
PubChem CID3285664
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane
SMILESCCCCC(c1ccc(OC)c(OCC)c1)N1CCCNCC1
InChIInChI=1S/C19H32N2O2/c1-4-6-8-17(21-13-7-11-20-12-14-21)16-9-10-18(22-3)19(15-16)23-5-2/h9-10,15,17,20H,4-8,11-14H2,1-3H3
InChIKeyHFXWQZRRIYXFNH-UHFFFAOYSA-N
XLogP3.62
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
1-[(1S)-1-(3,4-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171308662
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine
CID 171309147
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
2-methoxy-4-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171308957
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine
CID 171163686
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine;hydrochloride
CID 171163687
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189664
1-[(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)pentyl]piperazine
CID 171308355
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171172220
1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane?
The IUPAC name of 1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane (CID 3285664) is 1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane?
The canonical SMILES for 1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane is CCCCC(c1ccc(OC)c(OCC)c1)N1CCCNCC1.
What is the InChIKey of 1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane?
The InChIKey is HFXWQZRRIYXFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-4-6-8-17(21-13-7-11-20-12-14-21)16-9-10-18(22-3)19(15-16)23-5-2/h9-10,15,17,20H,4-8,11-14H2,1-3H3.
What are the key properties of 1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane?
1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane has a molecular weight of 320.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane is sourced from PubChem (CID 3285664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).