1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea

C17H22N2O4 — CID 91812855

IUPAC1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea
SMILESO=C(NCCC(O)c1cc2ccccc2o1)NC1CCOCC1
InChIInChI=1S/C17H22N2O4/c20-14(16-11-12-3-1-2-4-15(12)23-16)5-8-18-17(21)19-13-6-9-22-10-7-13/h1-4,11,13-14,20H,5-10H2,(H2,18,19,21)
InChIKeyMOVZGXIJZFACNM-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.33
Rot. Bonds5

About 1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea

1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea (PubChem CID 91812855) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea
PubChem CID91812855
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea
SMILESO=C(NCCC(O)c1cc2ccccc2o1)NC1CCOCC1
InChIInChI=1S/C17H22N2O4/c20-14(16-11-12-3-1-2-4-15(12)23-16)5-8-18-17(21)19-13-6-9-22-10-7-13/h1-4,11,13-14,20H,5-10H2,(H2,18,19,21)
InChIKeyMOVZGXIJZFACNM-UHFFFAOYSA-N
XLogP2.33
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-hydroxy-3-phenylpropyl]-3-(oxan-4-yl)urea
CID 100676156
1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(2-methylphenyl)urea
CID 71804286
N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-4-phenyloxane-4-carboxamide
CID 97414295
1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
CID 71804285
N-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 71804264
N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 97414306
N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 97414297
N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-5-bromofuran-2-carboxamide
CID 97414288
(2S)-N-[(3R)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2-phenoxypropanamide
CID 97414269
1-(1-benzofuran-2-yl)-3-(ethylamino)propan-1-ol
CID 71150503
1-(oxan-4-yl)-3-(4-phenylbutyl)urea
CID 118398503
(1R)-1-(1-benzofuran-2-yl)butane-1,4-diol
CID 124681415

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea (CID 91812855) is 1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea is O=C(NCCC(O)c1cc2ccccc2o1)NC1CCOCC1.
What is the InChIKey of 1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea?
The InChIKey is MOVZGXIJZFACNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-14(16-11-12-3-1-2-4-15(12)23-16)5-8-18-17(21)19-13-6-9-22-10-7-13/h1-4,11,13-14,20H,5-10H2,(H2,18,19,21).
What are the key properties of 1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea?
1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea has a molecular weight of 318.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 91812855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).