1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea

C23H30N2O5 — CID 55695561

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea
SMILESCCCOc1ccc(NC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1OCCC
InChIInChI=1S/C23H30N2O5/c1-4-10-27-20-9-7-18(15-22(20)28-11-5-2)24-23(26)25(3)16-17-6-8-19-21(14-17)30-13-12-29-19/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,24,26)
InChIKeyPOVGAFRSYWNAEH-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.70
Rot. Bonds9

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea (PubChem CID 55695561) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea
PubChem CID55695561
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea
SMILESCCCOc1ccc(NC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1OCCC
InChIInChI=1S/C23H30N2O5/c1-4-10-27-20-9-7-18(15-22(20)28-11-5-2)24-23(26)25(3)16-17-6-8-19-21(14-17)30-13-12-29-19/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,24,26)
InChIKeyPOVGAFRSYWNAEH-UHFFFAOYSA-N
XLogP4.70
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate
CID 97433387
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dipropoxyphenyl)piperidine-4-carboxamide
CID 16551227
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide
CID 34763497
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(1-methyl-6-oxo-3-pyridinyl)urea
CID 71938105
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 138998359
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
3-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 24561001
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695840
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
N-(3,4-dipropoxyphenyl)oxane-4-carboxamide
CID 78800774

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea (CID 55695561) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea is CCCOc1ccc(NC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1OCCC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea?
The InChIKey is POVGAFRSYWNAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-4-10-27-20-9-7-18(15-22(20)28-11-5-2)24-23(26)25(3)16-17-6-8-19-21(14-17)30-13-12-29-19/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,24,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea has a molecular weight of 414.50 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea is sourced from PubChem (CID 55695561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).