1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea

C18H17N3O3 — CID 39735085

IUPAC1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea
SMILESCNc1c(NC(=O)Nc2ccccc2C)c(=O)oc2ccccc12
InChIInChI=1S/C18H17N3O3/c1-11-7-3-5-9-13(11)20-18(23)21-16-15(19-2)12-8-4-6-10-14(12)24-17(16)22/h3-10,19H,1-2H3,(H2,20,21,23)
InChIKeyRZZFXWWTEMCHHW-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.79
Rot. Bonds3

About 1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea

1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea (PubChem CID 39735085) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea
PubChem CID39735085
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea
SMILESCNc1c(NC(=O)Nc2ccccc2C)c(=O)oc2ccccc12
InChIInChI=1S/C18H17N3O3/c1-11-7-3-5-9-13(11)20-18(23)21-16-15(19-2)12-8-4-6-10-14(12)24-17(16)22/h3-10,19H,1-2H3,(H2,20,21,23)
InChIKeyRZZFXWWTEMCHHW-UHFFFAOYSA-N
XLogP3.79
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea (CID 39735085) is 1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea is CNc1c(NC(=O)Nc2ccccc2C)c(=O)oc2ccccc12.
What is the InChIKey of 1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea?
The InChIKey is RZZFXWWTEMCHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-7-3-5-9-13(11)20-18(23)21-16-15(19-2)12-8-4-6-10-14(12)24-17(16)22/h3-10,19H,1-2H3,(H2,20,21,23).
What are the key properties of 1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea?
1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea has a molecular weight of 323.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 39735085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).