1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea

C20H29N3O5 — CID 3050336

IUPAC1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(OCCN2CCCCCC2)c(OC)c2occc2c1OC
InChIInChI=1S/C20H29N3O5/c1-21-20(24)22-15-16(25-2)14-8-12-27-17(14)19(26-3)18(15)28-13-11-23-9-6-4-5-7-10-23/h8,12H,4-7,9-11,13H2,1-3H3,(H2,21,22,24)
InChIKeyPEMYTKNFGHRCKO-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.46
Rot. Bonds7

About 1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea

1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea (PubChem CID 3050336) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
PubChem CID3050336
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(OCCN2CCCCCC2)c(OC)c2occc2c1OC
InChIInChI=1S/C20H29N3O5/c1-21-20(24)22-15-16(25-2)14-8-12-27-17(14)19(26-3)18(15)28-13-11-23-9-6-4-5-7-10-23/h8,12H,4-7,9-11,13H2,1-3H3,(H2,21,22,24)
InChIKeyPEMYTKNFGHRCKO-UHFFFAOYSA-N
XLogP3.46
TPSA85.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[2-(azocan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
CID 3050337
1-[4,7-dimethoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1-benzofuran-5-yl]-3-methylurea;hydrate
CID 21152554
N-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]cyclohexanecarboxamide
CID 3058966
1-[6-acetyl-7-(2-piperidin-1-ylethoxy)-1-benzofuran-4-yl]ethanone
CID 3021610
1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-methylurea
CID 12672416
1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 70388362
1-[6-hydroxy-4-methoxy-7-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]ethanone
CID 59272429
1-[4-ethoxy-7-methoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-thiophen-3-ylpropan-2-one
CID 57208522
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[6-[7-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxy]heptoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 11467223
1-methoxy-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100702903
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea?
The IUPAC name of 1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea (CID 3050336) is 1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea.
What is the SMILES notation for 1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea?
The canonical SMILES for 1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1c(OCCN2CCCCCC2)c(OC)c2occc2c1OC.
What is the InChIKey of 1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea?
The InChIKey is PEMYTKNFGHRCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-21-20(24)22-15-16(25-2)14-8-12-27-17(14)19(26-3)18(15)28-13-11-23-9-6-4-5-7-10-23/h8,12H,4-7,9-11,13H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea?
1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 391.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(azepan-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 3050336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).