1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea

C16H20N4O2 — CID 51078485

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea
SMILESO=C(NCCCn1cccn1)NCC1Cc2ccccc2O1
InChIInChI=1S/C16H20N4O2/c21-16(17-7-3-9-20-10-4-8-19-20)18-12-14-11-13-5-1-2-6-15(13)22-14/h1-2,4-6,8,10,14H,3,7,9,11-12H2,(H2,17,18,21)
InChIKeyLRESDDBXSJONLA-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.58
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 51078485) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID51078485
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea
SMILESO=C(NCCCn1cccn1)NCC1Cc2ccccc2O1
InChIInChI=1S/C16H20N4O2/c21-16(17-7-3-9-20-10-4-8-19-20)18-12-14-11-13-5-1-2-6-15(13)22-14/h1-2,4-6,8,10,14H,3,7,9,11-12H2,(H2,17,18,21)
InChIKeyLRESDDBXSJONLA-UHFFFAOYSA-N
XLogP1.58
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-imidazol-1-ylethyl)urea
CID 51083645
1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 55740162
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 94181052
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904846
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(5-methoxypentyl)urea
CID 86870911
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839615
(2S)-4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839616
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104043
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111950120
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 51082988
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 56785681

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea (CID 51078485) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea is O=C(NCCCn1cccn1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is LRESDDBXSJONLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-16(17-7-3-9-20-10-4-8-19-20)18-12-14-11-13-5-1-2-6-15(13)22-14/h1-2,4-6,8,10,14H,3,7,9,11-12H2,(H2,17,18,21).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 300.36 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 51078485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).