1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea

C15H15N3O3 — CID 40954267

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea
SMILESO=C(NC[C@H]1COc2ccccc2O1)Nc1cccnc1
InChIInChI=1S/C15H15N3O3/c19-15(18-11-4-3-7-16-8-11)17-9-12-10-20-13-5-1-2-6-14(13)21-12/h1-8,12H,9-10H2,(H2,17,18,19)/t12-/m0/s1
InChIKeyXIPBWMNVTDDISB-LBPRGKRZSA-N
MW285.30 g/mol
LogP2.04
Rot. Bonds3

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea (PubChem CID 40954267) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea
PubChem CID40954267
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea
SMILESO=C(NC[C@H]1COc2ccccc2O1)Nc1cccnc1
InChIInChI=1S/C15H15N3O3/c19-15(18-11-4-3-7-16-8-11)17-9-12-10-20-13-5-1-2-6-14(13)21-12/h1-8,12H,9-10H2,(H2,17,18,19)/t12-/m0/s1
InChIKeyXIPBWMNVTDDISB-LBPRGKRZSA-N
XLogP2.04
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108870211
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea
CID 108814200
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875391
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 39972974
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea
CID 108869065
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-thiophen-2-ylurea
CID 108889241
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 38230150
1-(2-chloro-6-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108896647
1-(cyclopentylmethyl)-3-pyridin-3-ylurea
CID 47166711
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-[3-(2-methoxyethoxymethyl)phenyl]urea
CID 51118838

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea (CID 40954267) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea is O=C(NC[C@H]1COc2ccccc2O1)Nc1cccnc1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea?
The InChIKey is XIPBWMNVTDDISB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-15(18-11-4-3-7-16-8-11)17-9-12-10-20-13-5-1-2-6-14(13)21-12/h1-8,12H,9-10H2,(H2,17,18,19)/t12-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea has a molecular weight of 285.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 40954267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).