1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea

C23H22N2O4 — CID 1061580

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H22N2O4/c1-27-20-10-8-19(9-11-20)24-23(26)25(14-17-5-3-2-4-6-17)15-18-7-12-21-22(13-18)29-16-28-21/h2-13H,14-16H2,1H3,(H,24,26)
InChIKeyGHZZUJVOYFZEBY-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.66
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea (PubChem CID 1061580) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
PubChem CID1061580
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H22N2O4/c1-27-20-10-8-19(9-11-20)24-23(26)25(14-17-5-3-2-4-6-17)15-18-7-12-21-22(13-18)29-16-28-21/h2-13H,14-16H2,1H3,(H,24,26)
InChIKeyGHZZUJVOYFZEBY-UHFFFAOYSA-N
XLogP4.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)urea
CID 42724349
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide
CID 113120117
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058687
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 8746165
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxyphenyl)-1-(2-pyridin-2-ylethyl)urea
CID 42725112
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea (CID 1061580) is 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea?
The InChIKey is GHZZUJVOYFZEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-27-20-10-8-19(9-11-20)24-23(26)25(14-17-5-3-2-4-6-17)15-18-7-12-21-22(13-18)29-16-28-21/h2-13H,14-16H2,1H3,(H,24,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea has a molecular weight of 390.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 1061580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).