1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea

C14H17N5O3 — CID 97286687

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea
SMILESCCn1cc(NC(=O)NC[C@@H]2COc3ccccc3O2)nn1
InChIInChI=1S/C14H17N5O3/c1-2-19-8-13(17-18-19)16-14(20)15-7-10-9-21-11-5-3-4-6-12(11)22-10/h3-6,8,10H,2,7,9H2,1H3,(H2,15,16,20)/t10-/m1/s1
InChIKeyGJGWLISWUCREBF-SNVBAGLBSA-N
MW303.32 g/mol
LogP1.26
Rot. Bonds4

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea (PubChem CID 97286687) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea
PubChem CID97286687
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea
SMILESCCn1cc(NC(=O)NC[C@@H]2COc3ccccc3O2)nn1
InChIInChI=1S/C14H17N5O3/c1-2-19-8-13(17-18-19)16-14(20)15-7-10-9-21-11-5-3-4-6-12(11)22-10/h3-6,8,10H,2,7,9H2,1H3,(H2,15,16,20)/t10-/m1/s1
InChIKeyGJGWLISWUCREBF-SNVBAGLBSA-N
XLogP1.26
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 38230150
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813151
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea
CID 108869065
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl)urea
CID 23607775
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea
CID 40954267
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-thiophen-2-ylurea
CID 108889241
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875391

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea (CID 97286687) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea is CCn1cc(NC(=O)NC[C@@H]2COc3ccccc3O2)nn1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea?
The InChIKey is GJGWLISWUCREBF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-2-19-8-13(17-18-19)16-14(20)15-7-10-9-21-11-5-3-4-6-12(11)22-10/h3-6,8,10H,2,7,9H2,1H3,(H2,15,16,20)/t10-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea has a molecular weight of 303.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1-ethyltriazol-4-yl)urea is sourced from PubChem (CID 97286687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).