1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea

C17H16ClN3O2 — CID 171851978

IUPAC1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc3c(c2)CNC3=O)cc1Cl
InChIInChI=1S/C17H16ClN3O2/c1-10-2-4-13(7-15(10)18)21-17(23)20-8-11-3-5-14-12(6-11)9-19-16(14)22/h2-7H,8-9H2,1H3,(H,19,22)(H2,20,21,23)
InChIKeyKJNLNSGVCOZBAV-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.21
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea

1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea (PubChem CID 171851978) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea
PubChem CID171851978
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2ccc3c(c2)CNC3=O)cc1Cl
InChIInChI=1S/C17H16ClN3O2/c1-10-2-4-13(7-15(10)18)21-17(23)20-8-11-3-5-14-12(6-11)9-19-16(14)22/h2-7H,8-9H2,1H3,(H,19,22)(H2,20,21,23)
InChIKeyKJNLNSGVCOZBAV-UHFFFAOYSA-N
XLogP3.21
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea (CID 171851978) is 1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea is Cc1ccc(NC(=O)NCc2ccc3c(c2)CNC3=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea?
The InChIKey is KJNLNSGVCOZBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-10-2-4-13(7-15(10)18)21-17(23)20-8-11-3-5-14-12(6-11)9-19-16(14)22/h2-7H,8-9H2,1H3,(H,19,22)(H2,20,21,23).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea?
1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea has a molecular weight of 329.79 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea is sourced from PubChem (CID 171851978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).