[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid

C29H28N4O7 — CID 70187586

IUPAC[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(N)cc2)c1.Nc1ccc(N)cc1.O=C(O)c1cccc2c1OCO2
InChIInChI=1S/C15H14N2O3.C8H6O4.C6H8N2/c1-10(18)20-14-4-2-3-11(9-14)15(19)17-13-7-5-12(16)6-8-13;9-8(10)5-2-1-3-6-7(5)12-4-11-6;7-5-1-2-6(8)4-3-5/h2-9H,16H2,1H3,(H,17,19);1-3H,4H2,(H,9,10);1-4H,7-8H2
InChIKeyPJTSWVSCYMQPGT-UHFFFAOYSA-N
MW544.56 g/mol
LogP4.41
Rot. Bonds4

About [3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid

[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid (PubChem CID 70187586) has the molecular formula C29H28N4O7 and a molecular weight of 544.56 g/mol. Its IUPAC name is [3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid
PubChem CID70187586
Molecular FormulaC29H28N4O7
Molecular Weight544.56 g/mol
Exact Mass544.20
IUPAC Name[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(N)cc2)c1.Nc1ccc(N)cc1.O=C(O)c1cccc2c1OCO2
InChIInChI=1S/C15H14N2O3.C8H6O4.C6H8N2/c1-10(18)20-14-4-2-3-11(9-14)15(19)17-13-7-5-12(16)6-8-13;9-8(10)5-2-1-3-6-7(5)12-4-11-6;7-5-1-2-6(8)4-3-5/h2-9H,16H2,1H3,(H,17,19);1-3H,4H2,(H,9,10);1-4H,7-8H2
InChIKeyPJTSWVSCYMQPGT-UHFFFAOYSA-N
XLogP4.41
TPSA189.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-1,3-benzodioxole-4-carboxamide;[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-phenylthiadiazole-5-carboxamide
CID 157245813
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
[3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927773
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid
CID 142866220
[3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl] acetate
CID 2995401
N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide
CID 101095834
[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927700
N-(4-bromophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699494
[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928421
[3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl]phenyl] acetate
CID 3992027
[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108765955

Frequently Asked Questions

What is the IUPAC name of [3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of [3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid (CID 70187586) is [3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for [3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for [3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid is CC(=O)Oc1cccc(C(=O)Nc2ccc(N)cc2)c1.Nc1ccc(N)cc1.O=C(O)c1cccc2c1OCO2.
What is the InChIKey of [3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid?
The InChIKey is PJTSWVSCYMQPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3.C8H6O4.C6H8N2/c1-10(18)20-14-4-2-3-11(9-14)15(19)17-13-7-5-12(16)6-8-13;9-8(10)5-2-1-3-6-7(5)12-4-11-6;7-5-1-2-6(8)4-3-5/h2-9H,16H2,1H3,(H,17,19);1-3H,4H2,(H,9,10);1-4H,7-8H2.
What are the key properties of [3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid?
[3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid has a molecular weight of 544.56 g/mol, XLogP of 4.41, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-aminophenyl)carbamoyl]phenyl] acetate;benzene-1,4-diamine;1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 70187586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).