1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea

C18H18N2O4 — CID 71782217

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea
SMILESO=C(NCC1(O)CCc2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O4/c21-17(20-13-5-6-15-16(9-13)24-11-23-15)19-10-18(22)8-7-12-3-1-2-4-14(12)18/h1-6,9,22H,7-8,10-11H2,(H2,19,20,21)
InChIKeyNCWVDDBQJVCAEL-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.37
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea (PubChem CID 71782217) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea
PubChem CID71782217
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea
SMILESO=C(NCC1(O)CCc2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O4/c21-17(20-13-5-6-15-16(9-13)24-11-23-15)19-10-18(22)8-7-12-3-1-2-4-14(12)18/h1-6,9,22H,7-8,10-11H2,(H2,19,20,21)
InChIKeyNCWVDDBQJVCAEL-UHFFFAOYSA-N
XLogP2.37
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylphenyl)urea
CID 90499217
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213317
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
1-(3,4-dichlorophenyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea
CID 90535996
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea
CID 131703981
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea (CID 71782217) is 1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea is O=C(NCC1(O)CCc2ccccc21)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea?
The InChIKey is NCWVDDBQJVCAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17(20-13-5-6-15-16(9-13)24-11-23-15)19-10-18(22)8-7-12-3-1-2-4-14(12)18/h1-6,9,22H,7-8,10-11H2,(H2,19,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea has a molecular weight of 326.35 g/mol, XLogP of 2.37, 3 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-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea is sourced from PubChem (CID 71782217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).