1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea

C15H21N3O2 — CID 97225989

IUPAC1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCc1ccccn1)N[C@@H]1CCC[C@H]2OCC[C@H]12
InChIInChI=1S/C15H21N3O2/c19-15(17-10-11-4-1-2-8-16-11)18-13-5-3-6-14-12(13)7-9-20-14/h1-2,4,8,12-14H,3,5-7,9-10H2,(H2,17,18,19)/t12-,13-,14-/m1/s1
InChIKeyAQOLKAMAOGSBNA-MGPQQGTHSA-N
MW275.35 g/mol
LogP1.84
Rot. Bonds3

About 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea

1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea (PubChem CID 97225989) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea
PubChem CID97225989
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea
SMILESO=C(NCc1ccccn1)N[C@@H]1CCC[C@H]2OCC[C@H]12
InChIInChI=1S/C15H21N3O2/c19-15(17-10-11-4-1-2-8-16-11)18-13-5-3-6-14-12(13)7-9-20-14/h1-2,4,8,12-14H,3,5-7,9-10H2,(H2,17,18,19)/t12-,13-,14-/m1/s1
InChIKeyAQOLKAMAOGSBNA-MGPQQGTHSA-N
XLogP1.84
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-(2,3-dimethylcyclohexyl)-3-(pyridin-2-ylmethyl)urea
CID 47125969
1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 97226923
N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide
CID 100910792
1-[(1R,2R)-2-ethylsulfanylcyclohexyl]-3-(pyridin-2-ylmethyl)urea
CID 97058890
1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea
CID 129429567
1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 100894390
1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 71917862
N'-[(1S,2S)-2-methylcyclohexyl]-N-(pyridin-2-ylmethyl)oxamide
CID 124605707
(3aS,4R,7aS)-6-prop-2-enyl-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97387986
4-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122006783
1-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]-3-(pyridin-2-ylmethyl)urea
CID 97058744
N'-cyclohexyl-N-(pyridin-2-ylmethyl)oxamide
CID 2844203

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea (CID 97225989) is 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea is O=C(NCc1ccccn1)N[C@@H]1CCC[C@H]2OCC[C@H]12.
What is the InChIKey of 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea?
The InChIKey is AQOLKAMAOGSBNA-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H21N3O2/c19-15(17-10-11-4-1-2-8-16-11)18-13-5-3-6-14-12(13)7-9-20-14/h1-2,4,8,12-14H,3,5-7,9-10H2,(H2,17,18,19)/t12-,13-,14-/m1/s1.
What are the key properties of 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea?
1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea has a molecular weight of 275.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 97225989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).