1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea

C19H24N2O4 — CID 95130530

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)N[C@@H](C)Cc1ccco1
InChIInChI=1S/C19H24N2O4/c1-3-21(19(22)20-14(2)11-15-7-6-10-23-15)12-16-13-24-17-8-4-5-9-18(17)25-16/h4-10,14,16H,3,11-13H2,1-2H3,(H,20,22)/t14-,16-/m0/s1
InChIKeyATRJTOVPRFZZDQ-HOCLYGCPSA-N
MW344.41 g/mol
LogP3.08
Rot. Bonds6

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea (PubChem CID 95130530) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
PubChem CID95130530
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)N[C@@H](C)Cc1ccco1
InChIInChI=1S/C19H24N2O4/c1-3-21(19(22)20-14(2)11-15-7-6-10-23-15)12-16-13-24-17-8-4-5-9-18(17)25-16/h4-10,14,16H,3,11-13H2,1-2H3,(H,20,22)/t14-,16-/m0/s1
InChIKeyATRJTOVPRFZZDQ-HOCLYGCPSA-N
XLogP3.08
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea (CID 95130530) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea is CCN(C[C@H]1COc2ccccc2O1)C(=O)N[C@@H](C)Cc1ccco1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea?
The InChIKey is ATRJTOVPRFZZDQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-3-21(19(22)20-14(2)11-15-7-6-10-23-15)12-16-13-24-17-8-4-5-9-18(17)25-16/h4-10,14,16H,3,11-13H2,1-2H3,(H,20,22)/t14-,16-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea has a molecular weight of 344.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 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]-1-ethyl-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea is sourced from PubChem (CID 95130530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).