1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea

C18H24N4O3 — CID 94122786

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)N[C@@H](C)Cn1ccnc1
InChIInChI=1S/C18H24N4O3/c1-3-22(18(23)20-14(2)10-21-9-8-19-13-21)11-15-12-24-16-6-4-5-7-17(16)25-15/h4-9,13-15H,3,10-12H2,1-2H3,(H,20,23)/t14-,15+/m0/s1
InChIKeyWLACZIBIXDCUOB-LSDHHAIUSA-N
MW344.41 g/mol
LogP2.14
Rot. Bonds6

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea (PubChem CID 94122786) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
PubChem CID94122786
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)N[C@@H](C)Cn1ccnc1
InChIInChI=1S/C18H24N4O3/c1-3-22(18(23)20-14(2)10-21-9-8-19-13-21)11-15-12-24-16-6-4-5-7-17(16)25-15/h4-9,13-15H,3,10-12H2,1-2H3,(H,20,23)/t14-,15+/m0/s1
InChIKeyWLACZIBIXDCUOB-LSDHHAIUSA-N
XLogP2.14
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
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1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94172078
1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-[[(3R)-oxolan-3-yl]methyl]urea
CID 94183002
2-[ethyl(1-imidazol-1-ylpropan-2-ylcarbamoyl)amino]acetic acid
CID 61480594
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-phenylsulfanylurea
CID 21148362
3-[1-(3-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylurea
CID 55769995
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]urea
CID 60547355
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(furan-2-ylmethyl)urea
CID 51074106
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-methylbutanamide
CID 61260918
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 78793604
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 94156417

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea (CID 94122786) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea is CCN(C[C@@H]1COc2ccccc2O1)C(=O)N[C@@H](C)Cn1ccnc1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
The InChIKey is WLACZIBIXDCUOB-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-3-22(18(23)20-14(2)10-21-9-8-19-13-21)11-15-12-24-16-6-4-5-7-17(16)25-15/h4-9,13-15H,3,10-12H2,1-2H3,(H,20,23)/t14-,15+/m0/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea has a molecular weight of 344.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea is sourced from PubChem (CID 94122786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).