1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea

C16H16ClN3O3 — CID 141195780

IUPAC1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea
SMILESCOc1ccc(CNN(C(N)=O)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c1-23-12-8-6-11(7-9-12)10-19-20(16(18)22)15(21)13-4-2-3-5-14(13)17/h2-9,19H,10H2,1H3,(H2,18,22)
InChIKeyBKKBPHYNKAHEBY-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.57
Rot. Bonds5

About 1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea

1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea (PubChem CID 141195780) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea.

Molecular Properties

Compound Name1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea
PubChem CID141195780
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea
SMILESCOc1ccc(CNN(C(N)=O)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C16H16ClN3O3/c1-23-12-8-6-11(7-9-12)10-19-20(16(18)22)15(21)13-4-2-3-5-14(13)17/h2-9,19H,10H2,1H3,(H2,18,22)
InChIKeyBKKBPHYNKAHEBY-UHFFFAOYSA-N
XLogP2.57
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea?
The IUPAC name of 1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea (CID 141195780) is 1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea.
What is the SMILES notation for 1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea?
The canonical SMILES for 1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea is COc1ccc(CNN(C(N)=O)C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea?
The InChIKey is BKKBPHYNKAHEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-23-12-8-6-11(7-9-12)10-19-20(16(18)22)15(21)13-4-2-3-5-14(13)17/h2-9,19H,10H2,1H3,(H2,18,22).
What are the key properties of 1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea?
1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea has a molecular weight of 333.78 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea is sourced from PubChem (CID 141195780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).