1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

C23H29N3O3 — CID 113217521

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)NCCc3ccc4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C23H29N3O3/c1-17-9-12-26(13-10-17)20-5-3-19(4-6-20)25-23(27)24-11-8-18-2-7-21-22(16-18)29-15-14-28-21/h2-7,16-17H,8-15H2,1H3,(H2,24,25,27)
InChIKeyFOIGYBMGXRVRLP-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.06
Rot. Bonds5

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (PubChem CID 113217521) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
PubChem CID113217521
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)NCCc3ccc4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C23H29N3O3/c1-17-9-12-26(13-10-17)20-5-3-19(4-6-20)25-23(27)24-11-8-18-2-7-21-22(16-18)29-15-14-28-21/h2-7,16-17H,8-15H2,1H3,(H2,24,25,27)
InChIKeyFOIGYBMGXRVRLP-UHFFFAOYSA-N
XLogP4.06
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]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-chlorophenyl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108991011
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-ethoxyphenyl)urea
CID 113217501
1-(3-methoxypropyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108988147
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111212040
1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 113217528
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 113217434
1-[2-(3-ethoxyphenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 112973086
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 86944069
1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 47216305
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethyl-6-methylphenyl)urea
CID 113217482
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111274551
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 112970683

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (CID 113217521) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is CC1CCN(c2ccc(NC(=O)NCCc3ccc4c(c3)OCCO4)cc2)CC1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The InChIKey is FOIGYBMGXRVRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17-9-12-26(13-10-17)20-5-3-19(4-6-20)25-23(27)24-11-8-18-2-7-21-22(16-18)29-15-14-28-21/h2-7,16-17H,8-15H2,1H3,(H2,24,25,27).
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea has a molecular weight of 395.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 113217521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).