1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea

C22H29N3O3 — CID 55575914

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea
SMILESCCN(CCCNC(=O)N(C)Cc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-3-25(19-8-5-4-6-9-19)13-7-12-23-22(26)24(2)17-18-10-11-20-21(16-18)28-15-14-27-20/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3,(H,23,26)
InChIKeyNKIIVHNCKFRGQT-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.52
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea (PubChem CID 55575914) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea
PubChem CID55575914
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea
SMILESCCN(CCCNC(=O)N(C)Cc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-3-25(19-8-5-4-6-9-19)13-7-12-23-22(26)24(2)17-18-10-11-20-21(16-18)28-15-14-27-20/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3,(H,23,26)
InChIKeyNKIIVHNCKFRGQT-UHFFFAOYSA-N
XLogP3.52
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea 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-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(N-methylanilino)propyl]urea
CID 51290301
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-1-phenylurea
CID 113217470
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112
N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]benzamide
CID 39758747
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-ethylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 46419537
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-methoxyphenyl)methyl]-1-methylurea
CID 38149909
3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 17485093
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
3-(N-ethylanilino)propylurea
CID 112708177
1-[2-[cyclopropyl(methyl)amino]ethyl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1-methylurea
CID 167823770
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N-methylanilino)ethyl]propanamide
CID 31950054
3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea
CID 24664576

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea (CID 55575914) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea is CCN(CCCNC(=O)N(C)Cc1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea?
The InChIKey is NKIIVHNCKFRGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-25(19-8-5-4-6-9-19)13-7-12-23-22(26)24(2)17-18-10-11-20-21(16-18)28-15-14-27-20/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3,(H,23,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea has a molecular weight of 383.49 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(N-ethylanilino)propyl]-1-methylurea is sourced from PubChem (CID 55575914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).