1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea

C16H16ClN3O3 — CID 841411

IUPAC1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NNC(=O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClN3O3/c1-11-3-2-4-13(9-11)18-16(22)20-19-15(21)10-23-14-7-5-12(17)6-8-14/h2-9H,10H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyHUVLIJACNYBAAA-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.88
Rot. Bonds4

About 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea

1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea (PubChem CID 841411) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea
PubChem CID841411
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NNC(=O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H16ClN3O3/c1-11-3-2-4-13(9-11)18-16(22)20-19-15(21)10-23-14-7-5-12(17)6-8-14/h2-9H,10H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyHUVLIJACNYBAAA-UHFFFAOYSA-N
XLogP2.88
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea (CID 841411) is 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NNC(=O)COc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea?
The InChIKey is HUVLIJACNYBAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-11-3-2-4-13(9-11)18-16(22)20-19-15(21)10-23-14-7-5-12(17)6-8-14/h2-9H,10H2,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea?
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea has a molecular weight of 333.78 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-methylphenyl)urea is sourced from PubChem (CID 841411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).