1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea

C16H21N5O3 — CID 46990495

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea
SMILESCc1nc(NC(=O)NCC2COc3ccccc3O2)nn1C(C)C
InChIInChI=1S/C16H21N5O3/c1-10(2)21-11(3)18-15(20-21)19-16(22)17-8-12-9-23-13-6-4-5-7-14(13)24-12/h4-7,10,12H,8-9H2,1-3H3,(H2,17,19,20,22)
InChIKeyCCIHAEHPRLQMRQ-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.13
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea (PubChem CID 46990495) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea
PubChem CID46990495
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea
SMILESCc1nc(NC(=O)NCC2COc3ccccc3O2)nn1C(C)C
InChIInChI=1S/C16H21N5O3/c1-10(2)21-11(3)18-15(20-21)19-16(22)17-8-12-9-23-13-6-4-5-7-14(13)24-12/h4-7,10,12H,8-9H2,1-3H3,(H2,17,19,20,22)
InChIKeyCCIHAEHPRLQMRQ-UHFFFAOYSA-N
XLogP2.13
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813151
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
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-iodophenyl)urea
CID 108869065
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 99644599
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-(2-methoxyphenyl)urea
CID 51168449

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 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) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea is Cc1nc(NC(=O)NCC2COc3ccccc3O2)nn1C(C)C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea?
The InChIKey is CCIHAEHPRLQMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10(2)21-11(3)18-15(20-21)19-16(22)17-8-12-9-23-13-6-4-5-7-14(13)24-12/h4-7,10,12H,8-9H2,1-3H3,(H2,17,19,20,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea has a molecular weight of 331.38 g/mol, XLogP of 2.13, 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-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 46990495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).