1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea

C20H29N3O5 — CID 3050348

IUPAC1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(OC(C)CN2CCCCC2)c(OC)c2occc2c1OC
InChIInChI=1S/C20H29N3O5/c1-13(12-23-9-6-5-7-10-23)28-18-15(22-20(24)21-2)16(25-3)14-8-11-27-17(14)19(18)26-4/h8,11,13H,5-7,9-10,12H2,1-4H3,(H2,21,22,24)
InChIKeyYMCSRIIJHRAJBN-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.45
Rot. Bonds7

About 1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea

1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea (PubChem CID 3050348) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea
PubChem CID3050348
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea
SMILESCNC(=O)Nc1c(OC(C)CN2CCCCC2)c(OC)c2occc2c1OC
InChIInChI=1S/C20H29N3O5/c1-13(12-23-9-6-5-7-10-23)28-18-15(22-20(24)21-2)16(25-3)14-8-11-27-17(14)19(18)26-4/h8,11,13H,5-7,9-10,12H2,1-4H3,(H2,21,22,24)
InChIKeyYMCSRIIJHRAJBN-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,7-Dimethoxy-6-(2-(1-pyrrolidinyl)ethoxy)-5-benzofuranyl)-N'-methylurea
CID 71970
N-(4,7-Dimethoxy-6-(2-(1-piperidinyl)ethoxy)-5-benzofuranyl)-N'-methylurea
CID 71747
Urea, 1-(4,7-dimethoxy-6-(2-(isopropylamino)ethoxy)-5-benzofuranyl)-3-methyl-
CID 3050347
5-Benzofurancarbamic acid, 4,7-dimethoxy-6-(2-piperidinoethoxy)-, isopropyl ester
CID 53413
Urea, 1-(4,7-dimethoxy-6-(2-piperidinoethoxy)-5-benzofuranyl)-3-ethyl-
CID 3050333
Urea, 1-(4,7-dimethoxy-6-(2-(dimethylamino)ethoxy)-5-benzofuranyl)-3-methyl-
CID 3050334
Urea, 1-(4,7-dimethoxy-6-(2-(diethylamino)ethoxy)-5-benzofuranyl)-3-methyl-
CID 3050335
N-(6-(2-(Hexahydro-1H-azepin-1-yl)ethoxy)-4,7-dimethoxy-5-benzofuranyl)-N'-methylurea
CID 3050336
Urea, 1-(4,7-dimethoxy-6-(2-(octahydro-azocin-1-yl)ethoxy)-5-benzofuranyl)-3-methyl-
CID 3050337
Urea, 1-(4,7-dimethoxy-6-(3-piperidinopropoxy)-5-benzofuranyl)-3-methyl-
CID 3050338
Urea, 1-(4,7-dimethoxy-6-(2-(4-methyl-1-piperazinyl)ethoxy)-5-benzofuranyl)-3-methyl-, hydrate
CID 3050339
Urea, 1-(4,7-dimethoxy-6-(2-piperidinoethoxy)-5-benzofuranyl)-3,3-dimethyl-
CID 3050340

Frequently Asked Questions

What is the IUPAC name of 1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea?
The IUPAC name of 1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea (CID 3050348) is 1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea.
What is the SMILES notation for 1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea?
The canonical SMILES for 1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1c(OC(C)CN2CCCCC2)c(OC)c2occc2c1OC.
What is the InChIKey of 1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea?
The InChIKey is YMCSRIIJHRAJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-13(12-23-9-6-5-7-10-23)28-18-15(22-20(24)21-2)16(25-3)14-8-11-27-17(14)19(18)26-4/h8,11,13H,5-7,9-10,12H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea?
1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 391.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-dimethoxy-6-(1-piperidin-1-ylpropan-2-yloxy)-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 3050348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).