3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea

C21H26ClN3O3 — CID 45481955

IUPAC3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-3-11-24(12-4-2)21(28)23-18-13-14(9-10-17(18)22)25-19(26)15-7-5-6-8-16(15)20(25)27/h9-10,13H,3-8,11-12H2,1-2H3,(H,23,28)
InChIKeyJMXZYVMVPNAQRX-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.74
Rot. Bonds6

About 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea

3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea (PubChem CID 45481955) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea.

Molecular Properties

Compound Name3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea
PubChem CID45481955
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea
SMILESCCCN(CCC)C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-3-11-24(12-4-2)21(28)23-18-13-14(9-10-17(18)22)25-19(26)15-7-5-6-8-16(15)20(25)27/h9-10,13H,3-8,11-12H2,1-2H3,(H,23,28)
InChIKeyJMXZYVMVPNAQRX-UHFFFAOYSA-N
XLogP4.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea?
The IUPAC name of 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea (CID 45481955) is 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea.
What is the SMILES notation for 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea?
The canonical SMILES for 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea is CCCN(CCC)C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea?
The InChIKey is JMXZYVMVPNAQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-3-11-24(12-4-2)21(28)23-18-13-14(9-10-17(18)22)25-19(26)15-7-5-6-8-16(15)20(25)27/h9-10,13H,3-8,11-12H2,1-2H3,(H,23,28).
What are the key properties of 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea?
3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea has a molecular weight of 403.91 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]-1,1-dipropylurea is sourced from PubChem (CID 45481955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).