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

C16H21N3O4 — CID 35396940

IUPAC1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
SMILESCCCNc1c(NC(=O)NCCOC)c(=O)oc2ccccc12
InChIInChI=1S/C16H21N3O4/c1-3-8-17-13-11-6-4-5-7-12(11)23-15(20)14(13)19-16(21)18-9-10-22-2/h4-7,17H,3,8-10H2,1-2H3,(H2,18,19,21)
InChIKeyZJIRPNKCUKPBLD-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.38
Rot. Bonds7

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

1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea (PubChem CID 35396940) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
PubChem CID35396940
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
SMILESCCCNc1c(NC(=O)NCCOC)c(=O)oc2ccccc12
InChIInChI=1S/C16H21N3O4/c1-3-8-17-13-11-6-4-5-7-12(11)23-15(20)14(13)19-16(21)18-9-10-22-2/h4-7,17H,3,8-10H2,1-2H3,(H2,18,19,21)
InChIKeyZJIRPNKCUKPBLD-UHFFFAOYSA-N
XLogP2.38
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.38
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'}

Analyze 1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea (CID 35396940) is 1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea is CCCNc1c(NC(=O)NCCOC)c(=O)oc2ccccc12.
What is the InChIKey of 1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The InChIKey is ZJIRPNKCUKPBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-3-8-17-13-11-6-4-5-7-12(11)23-15(20)14(13)19-16(21)18-9-10-22-2/h4-7,17H,3,8-10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea has a molecular weight of 319.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea is sourced from PubChem (CID 35396940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).