1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea

C24H30N4O3 — CID 155169425

IUPAC1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea
SMILESCCN(CC)c1ccc2c(C)c(CCNC(=O)NCCc3cccnc3)c(=O)oc2c1
InChIInChI=1S/C24H30N4O3/c1-4-28(5-2)19-8-9-20-17(3)21(23(29)31-22(20)15-19)11-14-27-24(30)26-13-10-18-7-6-12-25-16-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H2,26,27,30)
InChIKeyXWNQTKRZDAXHAH-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.43
Rot. Bonds9

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

1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea (PubChem CID 155169425) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea
PubChem CID155169425
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea
SMILESCCN(CC)c1ccc2c(C)c(CCNC(=O)NCCc3cccnc3)c(=O)oc2c1
InChIInChI=1S/C24H30N4O3/c1-4-28(5-2)19-8-9-20-17(3)21(23(29)31-22(20)15-19)11-14-27-24(30)26-13-10-18-7-6-12-25-16-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H2,26,27,30)
InChIKeyXWNQTKRZDAXHAH-UHFFFAOYSA-N
XLogP3.43
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-pyridin-3-ylethyl)urea?
The IUPAC name of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea (CID 155169425) is 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea.
What is the SMILES notation for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea?
The canonical SMILES for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea is CCN(CC)c1ccc2c(C)c(CCNC(=O)NCCc3cccnc3)c(=O)oc2c1.
What is the InChIKey of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea?
The InChIKey is XWNQTKRZDAXHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-4-28(5-2)19-8-9-20-17(3)21(23(29)31-22(20)15-19)11-14-27-24(30)26-13-10-18-7-6-12-25-16-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea?
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea has a molecular weight of 422.53 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-(2-pyridin-3-ylethyl)urea is sourced from PubChem (CID 155169425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).