1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea

C16H21N3O4 — CID 51083748

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
SMILESO=C(NCCc1ccc2c(c1)OCO2)NC1CCCCNC1=O
InChIInChI=1S/C16H21N3O4/c20-15-12(3-1-2-7-17-15)19-16(21)18-8-6-11-4-5-13-14(9-11)23-10-22-13/h4-5,9,12H,1-3,6-8,10H2,(H,17,20)(H2,18,19,21)
InChIKeyJYYVRSLCQHWLGY-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.93
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea (PubChem CID 51083748) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
PubChem CID51083748
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea
SMILESO=C(NCCc1ccc2c(c1)OCO2)NC1CCCCNC1=O
InChIInChI=1S/C16H21N3O4/c20-15-12(3-1-2-7-17-15)19-16(21)18-8-6-11-4-5-13-14(9-11)23-10-22-13/h4-5,9,12H,1-3,6-8,10H2,(H,17,20)(H2,18,19,21)
InChIKeyJYYVRSLCQHWLGY-UHFFFAOYSA-N
XLogP0.93
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)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-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94030634
1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea
CID 47248756
1-cyclohexyl-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
CID 110775706
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 87000361
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 87000378
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111381134
cis-(1S,2R)-2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153991
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-(1,3-benzodioxol-5-ylmethyl)-3-(cyclohexylcarbamoylamino)-N-methylpropanamide
CID 16614852
(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125439858

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea (CID 51083748) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea is O=C(NCCc1ccc2c(c1)OCO2)NC1CCCCNC1=O.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea?
The InChIKey is JYYVRSLCQHWLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-15-12(3-1-2-7-17-15)19-16(21)18-8-6-11-4-5-13-14(9-11)23-10-22-13/h4-5,9,12H,1-3,6-8,10H2,(H,17,20)(H2,18,19,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea has a molecular weight of 319.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoazepan-3-yl)urea is sourced from PubChem (CID 51083748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).