1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea

C16H22N2O5 — CID 131703981

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea
SMILESO=C(NCC1(OCCO)CCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c19-7-8-23-16(5-1-2-6-16)10-17-15(20)18-12-3-4-13-14(9-12)22-11-21-13/h3-4,9,19H,1-2,5-8,10-11H2,(H2,17,18,20)
InChIKeyMNXHACMBXJMKNR-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.86
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea (PubChem CID 131703981) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea
PubChem CID131703981
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea
SMILESO=C(NCC1(OCCO)CCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c19-7-8-23-16(5-1-2-6-16)10-17-15(20)18-12-3-4-13-14(9-12)22-11-21-13/h3-4,9,19H,1-2,5-8,10-11H2,(H2,17,18,20)
InChIKeyMNXHACMBXJMKNR-UHFFFAOYSA-N
XLogP1.86
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide
CID 131704013
2-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]acetamide
CID 100741381
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea
CID 71782217
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
1-(1,3-benzodioxol-5-yl)-3-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]urea
CID 100722362
1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]urea
CID 122162659
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea (CID 131703981) is 1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea is O=C(NCC1(OCCO)CCCC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea?
The InChIKey is MNXHACMBXJMKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c19-7-8-23-16(5-1-2-6-16)10-17-15(20)18-12-3-4-13-14(9-12)22-11-21-13/h3-4,9,19H,1-2,5-8,10-11H2,(H2,17,18,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea has a molecular weight of 322.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea is sourced from PubChem (CID 131703981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).