1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea

C18H24N4O3 — CID 94031034

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)N[C@H](C)Cn1cccn1
InChIInChI=1S/C18H24N4O3/c1-3-21(18(23)20-14(2)12-22-8-4-7-19-22)13-15-5-6-16-17(11-15)25-10-9-24-16/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyMENATCKBWGADJK-CQSZACIVSA-N
MW344.42 g/mol
LogP2.27
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea (PubChem CID 94031034) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
PubChem CID94031034
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)N[C@H](C)Cn1cccn1
InChIInChI=1S/C18H24N4O3/c1-3-21(18(23)20-14(2)12-22-8-4-7-19-22)13-15-5-6-16-17(11-15)25-10-9-24-16/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,20,23)/t14-/m1/s1
InChIKeyMENATCKBWGADJK-CQSZACIVSA-N
XLogP2.27
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-diethyl-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 115583841
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119950
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279663
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279664
N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 94023228
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 51084790
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine
CID 50970555
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylthiophene-2-carboxamide
CID 30480240
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea
CID 126433746
5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 38610936
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55533166

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea (CID 94031034) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea is CCN(Cc1ccc2c(c1)OCCO2)C(=O)N[C@H](C)Cn1cccn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The InChIKey is MENATCKBWGADJK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-3-21(18(23)20-14(2)12-22-8-4-7-19-22)13-15-5-6-16-17(11-15)25-10-9-24-16/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,20,23)/t14-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea has a molecular weight of 344.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea is sourced from PubChem (CID 94031034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).