1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea

C17H23N3O4 — CID 35397138

IUPAC1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
SMILESCCCNc1c(NC(=O)NCCCOC)c(=O)oc2ccccc12
InChIInChI=1S/C17H23N3O4/c1-3-9-18-14-12-7-4-5-8-13(12)24-16(21)15(14)20-17(22)19-10-6-11-23-2/h4-5,7-8,18H,3,6,9-11H2,1-2H3,(H2,19,20,22)
InChIKeyRFXPIEAQUBZEDD-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.77
Rot. Bonds8

About 1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea

1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea (PubChem CID 35397138) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
PubChem CID35397138
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
SMILESCCCNc1c(NC(=O)NCCCOC)c(=O)oc2ccccc12
InChIInChI=1S/C17H23N3O4/c1-3-9-18-14-12-7-4-5-8-13(12)24-16(21)15(14)20-17(22)19-10-6-11-23-2/h4-5,7-8,18H,3,6,9-11H2,1-2H3,(H2,19,20,22)
InChIKeyRFXPIEAQUBZEDD-UHFFFAOYSA-N
XLogP2.77
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The IUPAC name of 1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea (CID 35397138) is 1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea is CCCNc1c(NC(=O)NCCCOC)c(=O)oc2ccccc12.
What is the InChIKey of 1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The InChIKey is RFXPIEAQUBZEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-3-9-18-14-12-7-4-5-8-13(12)24-16(21)15(14)20-17(22)19-10-6-11-23-2/h4-5,7-8,18H,3,6,9-11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea has a molecular weight of 333.39 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea is sourced from PubChem (CID 35397138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).