3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea

C22H26N2O5 — CID 55770012

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1COc2ccccc2O1)N(Cc1ccccc1O)CC1CCCO1
InChIInChI=1S/C22H26N2O5/c25-19-8-2-1-6-16(19)13-24(14-17-7-5-11-27-17)22(26)23-12-18-15-28-20-9-3-4-10-21(20)29-18/h1-4,6,8-10,17-18,25H,5,7,11-15H2,(H,23,26)
InChIKeyFFZWAZLNRVRUOC-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.92
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea (PubChem CID 55770012) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea
PubChem CID55770012
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1COc2ccccc2O1)N(Cc1ccccc1O)CC1CCCO1
InChIInChI=1S/C22H26N2O5/c25-19-8-2-1-6-16(19)13-24(14-17-7-5-11-27-17)22(26)23-12-18-15-28-20-9-3-4-10-21(20)29-18/h1-4,6,8-10,17-18,25H,5,7,11-15H2,(H,23,26)
InChIKeyFFZWAZLNRVRUOC-UHFFFAOYSA-N
XLogP2.92
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-hydroxyphenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 60520041
(3R)-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92662175
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 38211752
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(oxolan-2-ylmethoxy)benzamide
CID 43034954
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 78798860
N-[(2-hydroxyphenyl)methyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 60520023
3-benzyl-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996165
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 60520005
N-[2-[(2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-2-oxoethyl]-2-methylbenzamide
CID 78798898
1-[(2-hydroxyphenyl)methyl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95303946
N-[(2-hydroxyphenyl)methyl]-1,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carboxamide
CID 95771309
N-[3-[[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]pyridine-4-carboxamide
CID 52512224

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea (CID 55770012) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea is O=C(NCC1COc2ccccc2O1)N(Cc1ccccc1O)CC1CCCO1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea?
The InChIKey is FFZWAZLNRVRUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c25-19-8-2-1-6-16(19)13-24(14-17-7-5-11-27-17)22(26)23-12-18-15-28-20-9-3-4-10-21(20)29-18/h1-4,6,8-10,17-18,25H,5,7,11-15H2,(H,23,26).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea has a molecular weight of 398.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 55770012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).