1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea

C25H24N4O4 — CID 108873707

IUPAC1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea
SMILESCOCCCN1C(=O)c2ccc(NC(=O)N(c3ccccc3)c3ccc(N)cc3)cc2C1=O
InChIInChI=1S/C25H24N4O4/c1-33-15-5-14-28-23(30)21-13-10-18(16-22(21)24(28)31)27-25(32)29(19-6-3-2-4-7-19)20-11-8-17(26)9-12-20/h2-4,6-13,16H,5,14-15,26H2,1H3,(H,27,32)
InChIKeyWYXOREOHNFKJFU-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.27
Rot. Bonds7

About 1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea

1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea (PubChem CID 108873707) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea
PubChem CID108873707
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea
SMILESCOCCCN1C(=O)c2ccc(NC(=O)N(c3ccccc3)c3ccc(N)cc3)cc2C1=O
InChIInChI=1S/C25H24N4O4/c1-33-15-5-14-28-23(30)21-13-10-18(16-22(21)24(28)31)27-25(32)29(19-6-3-2-4-7-19)20-11-8-17(26)9-12-20/h2-4,6-13,16H,5,14-15,26H2,1H3,(H,27,32)
InChIKeyWYXOREOHNFKJFU-UHFFFAOYSA-N
XLogP4.27
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-N-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoyl]formamide
CID 108873742
1-(2-methoxyphenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873532
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
CID 108873596
1-(2-cyanophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873547
1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108873546
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]pyrrolidine-1-carboxamide
CID 108873670
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108873601
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]azepane-1-carboxamide
CID 108873671
1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873877
1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873851
1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873554
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108873569

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea?
The IUPAC name of 1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea (CID 108873707) is 1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea?
The canonical SMILES for 1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea is COCCCN1C(=O)c2ccc(NC(=O)N(c3ccccc3)c3ccc(N)cc3)cc2C1=O.
What is the InChIKey of 1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea?
The InChIKey is WYXOREOHNFKJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-33-15-5-14-28-23(30)21-13-10-18(16-22(21)24(28)31)27-25(32)29(19-6-3-2-4-7-19)20-11-8-17(26)9-12-20/h2-4,6-13,16H,5,14-15,26H2,1H3,(H,27,32).
What are the key properties of 1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea?
1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea has a molecular weight of 444.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea is sourced from PubChem (CID 108873707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).