1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

C22H26N2O5 — CID 55695744

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCOc1ccc(OC)c(C(C)NC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1
InChIInChI=1S/C22H26N2O5/c1-14(17-13-16(26-2)7-9-18(17)27-3)23-21(25)24-15-6-8-19-20(12-15)29-22(28-19)10-4-5-11-22/h6-9,12-14H,4-5,10-11H2,1-3H3,(H2,23,24,25)
InChIKeyIDUPJIGLGKONOH-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.63
Rot. Bonds5

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (PubChem CID 55695744) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
PubChem CID55695744
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCOc1ccc(OC)c(C(C)NC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1
InChIInChI=1S/C22H26N2O5/c1-14(17-13-16(26-2)7-9-18(17)27-3)23-21(25)24-15-6-8-19-20(12-15)29-22(28-19)10-4-5-11-22/h6-9,12-14H,4-5,10-11H2,1-3H3,(H2,23,24,25)
InChIKeyIDUPJIGLGKONOH-UHFFFAOYSA-N
XLogP4.63
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]urea
CID 29038554
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]urea
CID 97157167
1-[(1S)-1-(1,2-oxazol-3-yl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 97262251
1-(3-bromophenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55696724
1-[4-(azepane-1-carbonyl)phenyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55834664
6-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1H-indole-2-carboxamide
CID 39984319
1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 99804927
2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide
CID 94056542
1-cyclopentyl-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 42928160
1-(4-bromo-2-methylphenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55695604
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 55746233
1-(2,4-difluorophenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 2955398

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (CID 55695744) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is COc1ccc(OC)c(C(C)NC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The InChIKey is IDUPJIGLGKONOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(17-13-16(26-2)7-9-18(17)27-3)23-21(25)24-15-6-8-19-20(12-15)29-22(28-19)10-4-5-11-22/h6-9,12-14H,4-5,10-11H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea has a molecular weight of 398.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is sourced from PubChem (CID 55695744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).