1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea

C21H22N4O4 — CID 23607775

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea
SMILESCCn1cc(NC(=O)NCC2COc3ccccc3O2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C21H22N4O4/c1-3-25-11-16(19(26)15-9-8-13(2)23-20(15)25)24-21(27)22-10-14-12-28-17-6-4-5-7-18(17)29-14/h4-9,11,14H,3,10,12H2,1-2H3,(H2,22,24,27)
InChIKeyDIURQQQNDUCRMV-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.69
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea (PubChem CID 23607775) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea
PubChem CID23607775
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea
SMILESCCn1cc(NC(=O)NCC2COc3ccccc3O2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C21H22N4O4/c1-3-25-11-16(19(26)15-9-8-13(2)23-20(15)25)24-21(27)22-10-14-12-28-17-6-4-5-7-18(17)29-14/h4-9,11,14H,3,10,12H2,1-2H3,(H2,22,24,27)
InChIKeyDIURQQQNDUCRMV-UHFFFAOYSA-N
XLogP2.69
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea
CID 108869065
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea
CID 97286687
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 38230150
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea
CID 129352572
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea
CID 46990495
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 18087589
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51115266
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea
CID 108814200
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea
CID 40954267

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea (CID 23607775) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea is CCn1cc(NC(=O)NCC2COc3ccccc3O2)c(=O)c2ccc(C)nc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea?
The InChIKey is DIURQQQNDUCRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-25-11-16(19(26)15-9-8-13(2)23-20(15)25)24-21(27)22-10-14-12-28-17-6-4-5-7-18(17)29-14/h4-9,11,14H,3,10,12H2,1-2H3,(H2,22,24,27).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea has a molecular weight of 394.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 23607775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).