1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea

C18H25N3O3 — CID 155169454

IUPAC1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
SMILESCCN(CC)c1ccc2c(C)c(CCNC(=O)NC)c(=O)oc2c1
InChIInChI=1S/C18H25N3O3/c1-5-21(6-2)13-7-8-14-12(3)15(9-10-20-18(23)19-4)17(22)24-16(14)11-13/h7-8,11H,5-6,9-10H2,1-4H3,(H2,19,20,23)
InChIKeyJHPQUXOIUCPAPM-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.42
Rot. Bonds6

About 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea

1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea (PubChem CID 155169454) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
PubChem CID155169454
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
SMILESCCN(CC)c1ccc2c(C)c(CCNC(=O)NC)c(=O)oc2c1
InChIInChI=1S/C18H25N3O3/c1-5-21(6-2)13-7-8-14-12(3)15(9-10-20-18(23)19-4)17(22)24-16(14)11-13/h7-8,11H,5-6,9-10H2,1-4H3,(H2,19,20,23)
InChIKeyJHPQUXOIUCPAPM-UHFFFAOYSA-N
XLogP2.42
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
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-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea (CID 155169454) is 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea is CCN(CC)c1ccc2c(C)c(CCNC(=O)NC)c(=O)oc2c1.
What is the InChIKey of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea?
The InChIKey is JHPQUXOIUCPAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-5-21(6-2)13-7-8-14-12(3)15(9-10-20-18(23)19-4)17(22)24-16(14)11-13/h7-8,11H,5-6,9-10H2,1-4H3,(H2,19,20,23).
What are the key properties of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea?
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea has a molecular weight of 331.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea is sourced from PubChem (CID 155169454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).