1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea

C17H21N3O4 — CID 50762128

IUPAC1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea
SMILESCCNc1c(NC(=O)NCC2CCCO2)c(=O)oc2ccccc12
InChIInChI=1S/C17H21N3O4/c1-2-18-14-12-7-3-4-8-13(12)24-16(21)15(14)20-17(22)19-10-11-6-5-9-23-11/h3-4,7-8,11,18H,2,5-6,9-10H2,1H3,(H2,19,20,22)
InChIKeyNQKGENUJZMWLPV-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.53
Rot. Bonds5

About 1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea

1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 50762128) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea
PubChem CID50762128
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea
SMILESCCNc1c(NC(=O)NCC2CCCO2)c(=O)oc2ccccc12
InChIInChI=1S/C17H21N3O4/c1-2-18-14-12-7-3-4-8-13(12)24-16(21)15(14)20-17(22)19-10-11-6-5-9-23-11/h3-4,7-8,11,18H,2,5-6,9-10H2,1H3,(H2,19,20,22)
InChIKeyNQKGENUJZMWLPV-UHFFFAOYSA-N
XLogP2.53
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.53
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-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 40639404
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94069805
1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
CID 50762055
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-propan-2-ylurea
CID 6471934
1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
4-oxo-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]chromene-2-carboxamide
CID 55524189
1-[2-(4-chlorophenyl)-1H-indol-3-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 93071146
4-oxo-N-(oxolan-2-ylmethyl)furo[2,3-b]chromene-2-carboxamide
CID 75769120
1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
CID 98274767
1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849
N-[4-(ethylamino)-2-oxochromen-3-yl]-2-methoxybenzamide
CID 22432408

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea (CID 50762128) is 1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea is CCNc1c(NC(=O)NCC2CCCO2)c(=O)oc2ccccc12.
What is the InChIKey of 1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is NQKGENUJZMWLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-18-14-12-7-3-4-8-13(12)24-16(21)15(14)20-17(22)19-10-11-6-5-9-23-11/h3-4,7-8,11,18H,2,5-6,9-10H2,1H3,(H2,19,20,22).
What are the key properties of 1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea?
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 331.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 50762128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).