1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea

C16H14N4O3 — CID 135051932

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea
SMILESCc1ccc(N(Cc2ccc3c(c2)OCO3)C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C16H14N4O3/c1-11-2-5-13(6-3-11)20(16(21)18-19-17)9-12-4-7-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3
InChIKeyQSSWQVYJRDPOQF-UHFFFAOYSA-N
MW310.31 g/mol
LogP4.16
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea (PubChem CID 135051932) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea
PubChem CID135051932
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea
SMILESCc1ccc(N(Cc2ccc3c(c2)OCO3)C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C16H14N4O3/c1-11-2-5-13(6-3-11)20(16(21)18-19-17)9-12-4-7-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3
InChIKeyQSSWQVYJRDPOQF-UHFFFAOYSA-N
XLogP4.16
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)acetamide
CID 56781359
2-(N-acetyl-4-methylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113167686
2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 126050691
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-2-(4-methylphenyl)acetamide
CID 113062988
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8531374
phenyl N-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)carbamate
CID 140967749
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea (CID 135051932) is 1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea is Cc1ccc(N(Cc2ccc3c(c2)OCO3)C(=O)N=[N+]=[N-])cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea?
The InChIKey is QSSWQVYJRDPOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-11-2-5-13(6-3-11)20(16(21)18-19-17)9-12-4-7-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea has a molecular weight of 310.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-diazo-1-(4-methylphenyl)urea is sourced from PubChem (CID 135051932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).