1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea

C16H22N2O4 — CID 95367592

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea
SMILESO=C(NC[C@@H](O)C1CCCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O4/c19-13(11-4-2-1-3-5-11)9-17-16(20)18-12-6-7-14-15(8-12)22-10-21-14/h6-8,11,13,19H,1-5,9-10H2,(H2,17,18,20)/t13-/m1/s1
InChIKeySWSVHTLKBQLAKB-CYBMUJFWSA-N
MW306.36 g/mol
LogP2.48
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea (PubChem CID 95367592) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea
PubChem CID95367592
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea
SMILESO=C(NC[C@@H](O)C1CCCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O4/c19-13(11-4-2-1-3-5-11)9-17-16(20)18-12-6-7-14-15(8-12)22-10-21-14/h6-8,11,13,19H,1-5,9-10H2,(H2,17,18,20)/t13-/m1/s1
InChIKeySWSVHTLKBQLAKB-CYBMUJFWSA-N
XLogP2.48
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 95145881
1-(1,3-benzodioxol-5-yl)-3-(dicyclopropylmethyl)urea
CID 47141802
N-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)acetamide
CID 9265362
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 52580627
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[cycloheptyl(methyl)amino]acetamide
CID 18127481
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606295
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea (CID 95367592) is 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea is O=C(NC[C@@H](O)C1CCCCC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea?
The InChIKey is SWSVHTLKBQLAKB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-13(11-4-2-1-3-5-11)9-17-16(20)18-12-6-7-14-15(8-12)22-10-21-14/h6-8,11,13,19H,1-5,9-10H2,(H2,17,18,20)/t13-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea has a molecular weight of 306.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-cyclohexyl-2-hydroxyethyl]urea is sourced from PubChem (CID 95367592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).