1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea

C23H24N2O5 — CID 1058687

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
SMILESCCOc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccc(C)o2)cc1
InChIInChI=1S/C23H24N2O5/c1-3-27-19-9-6-18(7-10-19)24-23(26)25(14-20-8-4-16(2)30-20)13-17-5-11-21-22(12-17)29-15-28-21/h4-12H,3,13-15H2,1-2H3,(H,24,26)
InChIKeyQDABWYWOKXUSMM-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.95
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea (PubChem CID 1058687) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
PubChem CID1058687
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
SMILESCCOc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccc(C)o2)cc1
InChIInChI=1S/C23H24N2O5/c1-3-27-19-9-6-18(7-10-19)24-23(26)25(14-20-8-4-16(2)30-20)13-17-5-11-21-22(12-17)29-15-28-21/h4-12H,3,13-15H2,1-2H3,(H,24,26)
InChIKeyQDABWYWOKXUSMM-UHFFFAOYSA-N
XLogP4.95
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5060410
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058691
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)urea
CID 42724349
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5054943
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 113120119
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3615827
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]hexanamide
CID 42773300
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3465947
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3408964
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3285721

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea (CID 1058687) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea is CCOc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccc(C)o2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea?
The InChIKey is QDABWYWOKXUSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-27-19-9-6-18(7-10-19)24-23(26)25(14-20-8-4-16(2)30-20)13-17-5-11-21-22(12-17)29-15-28-21/h4-12H,3,13-15H2,1-2H3,(H,24,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea has a molecular weight of 408.45 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea is sourced from PubChem (CID 1058687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).