1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea

C18H22N4O3 — CID 94027737

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ncccc1CNC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H22N4O3/c1-22(2)17-13(6-5-9-19-17)10-20-18(23)21-11-14-12-24-15-7-3-4-8-16(15)25-14/h3-9,14H,10-12H2,1-2H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyGTRPZDIRLZWTRW-AWEZNQCLSA-N
MW342.40 g/mol
LogP1.79
Rot. Bonds5

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea (PubChem CID 94027737) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
PubChem CID94027737
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ncccc1CNC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H22N4O3/c1-22(2)17-13(6-5-9-19-17)10-20-18(23)21-11-14-12-24-15-7-3-4-8-16(15)25-14/h3-9,14H,10-12H2,1-2H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyGTRPZDIRLZWTRW-AWEZNQCLSA-N
XLogP1.79
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]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

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 51082988
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 38204679
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea
CID 108814200
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea
CID 40954267
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-9H-xanthene-9-carboxamide
CID 55692804

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea (CID 94027737) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea is CN(C)c1ncccc1CNC(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The InChIKey is GTRPZDIRLZWTRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-22(2)17-13(6-5-9-19-17)10-20-18(23)21-11-14-12-24-15-7-3-4-8-16(15)25-14/h3-9,14H,10-12H2,1-2H3,(H2,20,21,23)/t14-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea has a molecular weight of 342.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 94027737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).