1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea

C18H25N3O2 — CID 128935579

IUPAC1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
SMILESO=C(NCC1Cc2ccccc2O1)NC1CCN2CCCCC12
InChIInChI=1S/C18H25N3O2/c22-18(20-15-8-10-21-9-4-3-6-16(15)21)19-12-14-11-13-5-1-2-7-17(13)23-14/h1-2,5,7,14-16H,3-4,6,8-12H2,(H2,19,20,22)
InChIKeyMATSROZOCZFGTL-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.92
Rot. Bonds3

About 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea

1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea (PubChem CID 128935579) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
PubChem CID128935579
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
SMILESO=C(NCC1Cc2ccccc2O1)NC1CCN2CCCCC12
InChIInChI=1S/C18H25N3O2/c22-18(20-15-8-10-21-9-4-3-6-16(15)21)19-12-14-11-13-5-1-2-7-17(13)23-14/h1-2,5,7,14-16H,3-4,6,8-12H2,(H2,19,20,22)
InChIKeyMATSROZOCZFGTL-UHFFFAOYSA-N
XLogP1.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94058385
1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]urea
CID 97016982
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea
CID 100836010
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiomorpholine-4-carboxamide
CID 94115982
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104043
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111106984
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 53499736
1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethanone
CID 60977167
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76937693
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 100856062
(2R)-1-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124703360

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
The IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea (CID 128935579) is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea.
What is the SMILES notation for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
The canonical SMILES for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea is O=C(NCC1Cc2ccccc2O1)NC1CCN2CCCCC12.
What is the InChIKey of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
The InChIKey is MATSROZOCZFGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-18(20-15-8-10-21-9-4-3-6-16(15)21)19-12-14-11-13-5-1-2-7-17(13)23-14/h1-2,5,7,14-16H,3-4,6,8-12H2,(H2,19,20,22).
What are the key properties of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea?
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea has a molecular weight of 315.42 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea is sourced from PubChem (CID 128935579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).