1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea

C9H11N3O3 — CID 62905779

IUPAC1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
SMILESNNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H11N3O3/c10-12-9(13)11-4-6-1-2-7-8(3-6)15-5-14-7/h1-3H,4-5,10H2,(H2,11,12,13)
InChIKeyIPPOSRASELDSBL-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.09
Rot. Bonds2

About 1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea

1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea (PubChem CID 62905779) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
PubChem CID62905779
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
SMILESNNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H11N3O3/c10-12-9(13)11-4-6-1-2-7-8(3-6)15-5-14-7/h1-3H,4-5,10H2,(H2,11,12,13)
InChIKeyIPPOSRASELDSBL-UHFFFAOYSA-N
XLogP0.09
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
N-(1,3-benzodioxol-5-ylmethylcarbamoyl)furan-2-carboxamide
CID 110866090
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid
CID 66164930
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
CID 119049625

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea?
The IUPAC name of 1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea (CID 62905779) is 1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea.
What is the SMILES notation for 1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea?
The canonical SMILES for 1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea is NNC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea?
The InChIKey is IPPOSRASELDSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c10-12-9(13)11-4-6-1-2-7-8(3-6)15-5-14-7/h1-3H,4-5,10H2,(H2,11,12,13).
What are the key properties of 1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea?
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea has a molecular weight of 209.20 g/mol, XLogP of 0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea is sourced from PubChem (CID 62905779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).