1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea

C23H18N4O5 — CID 50740594

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea
SMILESO=C(NCC(c1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O5/c28-21-18-11-4-5-12-19(18)22(29)26(21)20(15-7-2-1-3-8-15)14-24-23(30)25-16-9-6-10-17(13-16)27(31)32/h1-13,20H,14H2,(H2,24,25,30)
InChIKeyJUMZCRIQPZJIES-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.75
Rot. Bonds6

About 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea

1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea (PubChem CID 50740594) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea
PubChem CID50740594
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea
SMILESO=C(NCC(c1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N4O5/c28-21-18-11-4-5-12-19(18)22(29)26(21)20(15-7-2-1-3-8-15)14-24-23(30)25-16-9-6-10-17(13-16)27(31)32/h1-13,20H,14H2,(H2,24,25,30)
InChIKeyJUMZCRIQPZJIES-UHFFFAOYSA-N
XLogP3.75
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(4-methylphenyl)urea
CID 50740575
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-quinolin-6-ylurea
CID 50740498
1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea
CID 42939776
2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid
CID 154154431
1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea
CID 31772940
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
1-(3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888832
1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 38283759
(3S)-3-(4-methylphenyl)-N-(3-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691290
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-(3-nitrophenyl)-3-[[5-[[(3-nitrophenyl)carbamoylamino]methyl]-3,6-dioxopiperazin-2-yl]methyl]urea
CID 122394482
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea (CID 50740594) is 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea is O=C(NCC(c1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea?
The InChIKey is JUMZCRIQPZJIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5/c28-21-18-11-4-5-12-19(18)22(29)26(21)20(15-7-2-1-3-8-15)14-24-23(30)25-16-9-6-10-17(13-16)27(31)32/h1-13,20H,14H2,(H2,24,25,30).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea?
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea has a molecular weight of 430.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 50740594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).