1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea

C18H17ClN4O3 — CID 108872147

IUPAC1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
SMILESCC(C)N1C(=O)c2ccc(NC(=O)Nc3ccc(N)cc3Cl)cc2C1=O
InChIInChI=1S/C18H17ClN4O3/c1-9(2)23-16(24)12-5-4-11(8-13(12)17(23)25)21-18(26)22-15-6-3-10(20)7-14(15)19/h3-9H,20H2,1-2H3,(H2,21,22,26)
InChIKeyHBFKCZVAHUKMAI-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.57
Rot. Bonds3

About 1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea

1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea (PubChem CID 108872147) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is 1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea.

Molecular Properties

Compound Name1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
PubChem CID108872147
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
SMILESCC(C)N1C(=O)c2ccc(NC(=O)Nc3ccc(N)cc3Cl)cc2C1=O
InChIInChI=1S/C18H17ClN4O3/c1-9(2)23-16(24)12-5-4-11(8-13(12)17(23)25)21-18(26)22-15-6-3-10(20)7-14(15)19/h3-9H,20H2,1-2H3,(H2,21,22,26)
InChIKeyHBFKCZVAHUKMAI-UHFFFAOYSA-N
XLogP3.57
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-hydroxy-2-methylphenyl)urea
CID 108872104
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
CID 108872274
1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872315
1-(4-amino-2-chlorophenyl)-3-(4-chloro-3-methylphenyl)urea
CID 153024468
1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872336
dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108872211
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
CID 108872137
2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid
CID 108872110
3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid
CID 108872035
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea
CID 108872222
1-cyclohexyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872072
N-(4-acetamido-3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 46696526

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The IUPAC name of 1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea (CID 108872147) is 1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea.
What is the SMILES notation for 1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The canonical SMILES for 1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea is CC(C)N1C(=O)c2ccc(NC(=O)Nc3ccc(N)cc3Cl)cc2C1=O.
What is the InChIKey of 1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
The InChIKey is HBFKCZVAHUKMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-9(2)23-16(24)12-5-4-11(8-13(12)17(23)25)21-18(26)22-15-6-3-10(20)7-14(15)19/h3-9H,20H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea?
1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea has a molecular weight of 372.81 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea is sourced from PubChem (CID 108872147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).