1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea

C25H37N3O4 — CID 90922806

IUPAC1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea
SMILESCCCCN(C(N)=O)C1CCC2(C=C(c3ccc(OC)c(OC4CCCC4)c3)NO2)CC1
InChIInChI=1S/C25H37N3O4/c1-3-4-15-28(24(26)29)19-11-13-25(14-12-19)17-21(27-32-25)18-9-10-22(30-2)23(16-18)31-20-7-5-6-8-20/h9-10,16-17,19-20,27H,3-8,11-15H2,1-2H3,(H2,26,29)
InChIKeyPLIGMRGXGOYBFQ-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.75
Rot. Bonds8

About 1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea

1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea (PubChem CID 90922806) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea.

Molecular Properties

Compound Name1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea
PubChem CID90922806
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Name1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea
SMILESCCCCN(C(N)=O)C1CCC2(C=C(c3ccc(OC)c(OC4CCCC4)c3)NO2)CC1
InChIInChI=1S/C25H37N3O4/c1-3-4-15-28(24(26)29)19-11-13-25(14-12-19)17-21(27-32-25)18-9-10-22(30-2)23(16-18)31-20-7-5-6-8-20/h9-10,16-17,19-20,27H,3-8,11-15H2,1-2H3,(H2,26,29)
InChIKeyPLIGMRGXGOYBFQ-UHFFFAOYSA-N
XLogP4.75
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-3-ene-9-carboxamide
CID 91434651
[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-cyclopropylmethanone
CID 91270856
[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-(oxolan-3-yl)methanone
CID 91536341
1-[5-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-2-ethyl-2-methyl-1,3,4-oxadiazol-3-yl]ethanone
CID 91117618
[2-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-2-iminoethyl] acetate
CID 90729149
7-(3-cyclopentyloxy-4-methoxyphenyl)-5-oxa-6-azaspiro[3.5]non-7-ene
CID 91494855
3-(3-cycloheptyloxy-4-cyclopentyloxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-3-ene
CID 91294469
1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazole-5-carbonyl]piperidin-4-one
CID 91203231
[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-2H-1,2-oxazol-5-yl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 91432284
3-(4-cycloheptyloxy-3-ethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-3-ene
CID 91156142
3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-5-piperazin-1-yl-2H-1,2-oxazole
CID 91531973
N-butyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-9-carboxamide
CID 57434215

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea?
The IUPAC name of 1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea (CID 90922806) is 1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea.
What is the SMILES notation for 1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea?
The canonical SMILES for 1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea is CCCCN(C(N)=O)C1CCC2(C=C(c3ccc(OC)c(OC4CCCC4)c3)NO2)CC1.
What is the InChIKey of 1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea?
The InChIKey is PLIGMRGXGOYBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-3-4-15-28(24(26)29)19-11-13-25(14-12-19)17-21(27-32-25)18-9-10-22(30-2)23(16-18)31-20-7-5-6-8-20/h9-10,16-17,19-20,27H,3-8,11-15H2,1-2H3,(H2,26,29).
What are the key properties of 1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea?
1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea has a molecular weight of 443.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[3-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-3-en-8-yl]urea is sourced from PubChem (CID 90922806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).