(4-aminophenyl)carbamoyl propaneperoxoate

C10H12N2O4 — CID 140585869

IUPAC(4-aminophenyl)carbamoyl propaneperoxoate
SMILESCCC(=O)OOC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C10H12N2O4/c1-2-9(13)15-16-10(14)12-8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,12,14)
InChIKeyNUWOMNQFYRLJEB-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.69
Rot. Bonds2

About (4-aminophenyl)carbamoyl propaneperoxoate

(4-aminophenyl)carbamoyl propaneperoxoate (PubChem CID 140585869) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (4-aminophenyl)carbamoyl propaneperoxoate.

Molecular Properties

Compound Name(4-aminophenyl)carbamoyl propaneperoxoate
PubChem CID140585869
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(4-aminophenyl)carbamoyl propaneperoxoate
SMILESCCC(=O)OOC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C10H12N2O4/c1-2-9(13)15-16-10(14)12-8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,12,14)
InChIKeyNUWOMNQFYRLJEB-UHFFFAOYSA-N
XLogP1.69
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl)carbamoyl cyclopropanecarboxylate
CID 175187353
[2-(dimethylamino)-2-methylpropyl] N-(4-aminophenyl)carbamate
CID 79679946
(1-methylcyclopropyl)methyl N-(4-aminophenyl)carbamate
CID 89344820
3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride
CID 24836337
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
bis[(4-aminophenyl)carbamoyl] cyclobutane-1,3-dicarboxylate
CID 146451370
(3-methoxyphenyl)methyl N-(4-aminophenyl)carbamate
CID 43469136
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
3-(4-aminophenyl)-1,1-dipropylurea
CID 43468918
N-(4-aminophenyl)-2-[ethyl(methyl)amino]acetamide
CID 43263037
(3-chlorophenyl)methyl N-(4-aminophenyl)carbamate
CID 65126577

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)carbamoyl propaneperoxoate?
The IUPAC name of (4-aminophenyl)carbamoyl propaneperoxoate (CID 140585869) is (4-aminophenyl)carbamoyl propaneperoxoate.
What is the SMILES notation for (4-aminophenyl)carbamoyl propaneperoxoate?
The canonical SMILES for (4-aminophenyl)carbamoyl propaneperoxoate is CCC(=O)OOC(=O)Nc1ccc(N)cc1.
What is the InChIKey of (4-aminophenyl)carbamoyl propaneperoxoate?
The InChIKey is NUWOMNQFYRLJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-9(13)15-16-10(14)12-8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,12,14).
What are the key properties of (4-aminophenyl)carbamoyl propaneperoxoate?
(4-aminophenyl)carbamoyl propaneperoxoate has a molecular weight of 224.22 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)carbamoyl propaneperoxoate is sourced from PubChem (CID 140585869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).