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

C18H17N3O4 — CID 6471218

IUPAC1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea
SMILESCNc1c(NC(=O)Nc2ccc(OC)cc2)c(=O)oc2ccccc12
InChIInChI=1S/C18H17N3O4/c1-19-15-13-5-3-4-6-14(13)25-17(22)16(15)21-18(23)20-11-7-9-12(24-2)10-8-11/h3-10,19H,1-2H3,(H2,20,21,23)
InChIKeyHPSPSHNECOIUCB-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.49
Rot. Bonds4

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

1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea (PubChem CID 6471218) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea
PubChem CID6471218
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea
SMILESCNc1c(NC(=O)Nc2ccc(OC)cc2)c(=O)oc2ccccc12
InChIInChI=1S/C18H17N3O4/c1-19-15-13-5-3-4-6-14(13)25-17(22)16(15)21-18(23)20-11-7-9-12(24-2)10-8-11/h3-10,19H,1-2H3,(H2,20,21,23)
InChIKeyHPSPSHNECOIUCB-UHFFFAOYSA-N
XLogP3.49
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea
CID 39735085
1-[4-(methylamino)-2-oxochromen-3-yl]-3-propylurea
CID 6471719
1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
CID 50763402
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
CID 35397277
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea
CID 54723744
1-butan-2-yl-3-[4-(methylamino)-2-oxochromen-3-yl]urea
CID 50762048
3-acetamido-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875163
1-(4-chlorophenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 35397184
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-(2,5-dimethoxyphenyl)urea
CID 22433735
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea
CID 35397241
4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 102416335

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea (CID 6471218) is 1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea is CNc1c(NC(=O)Nc2ccc(OC)cc2)c(=O)oc2ccccc12.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea?
The InChIKey is HPSPSHNECOIUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-19-15-13-5-3-4-6-14(13)25-17(22)16(15)21-18(23)20-11-7-9-12(24-2)10-8-11/h3-10,19H,1-2H3,(H2,20,21,23).
What are the key properties of 1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea?
1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea has a molecular weight of 339.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea is sourced from PubChem (CID 6471218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).