[3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea

C19H22N4O4 — CID 167765602

IUPAC[3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea
SMILESNC(=O)NCCC(=O)N1CC2CCC1CN2C(=O)c1ccc2ccoc2c1
InChIInChI=1S/C19H22N4O4/c20-19(26)21-7-5-17(24)22-10-15-4-3-14(22)11-23(15)18(25)13-2-1-12-6-8-27-16(12)9-13/h1-2,6,8-9,14-15H,3-5,7,10-11H2,(H3,20,21,26)
InChIKeyGRQRMUSRZWWNFE-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.31
Rot. Bonds4

About [3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea

[3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea (PubChem CID 167765602) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is [3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea.

Molecular Properties

Compound Name[3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea
PubChem CID167765602
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name[3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea
SMILESNC(=O)NCCC(=O)N1CC2CCC1CN2C(=O)c1ccc2ccoc2c1
InChIInChI=1S/C19H22N4O4/c20-19(26)21-7-5-17(24)22-10-15-4-3-14(22)11-23(15)18(25)13-2-1-12-6-8-27-16(12)9-13/h1-2,6,8-9,14-15H,3-5,7,10-11H2,(H3,20,21,26)
InChIKeyGRQRMUSRZWWNFE-UHFFFAOYSA-N
XLogP1.31
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea with MolForge

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Related Compounds

[3-(2-azabicyclo[2.2.1]heptan-2-yl)-3-oxopropyl]urea
CID 136578618
N-(1-azabicyclo[3.2.1]octan-3-yl)-1-benzofuran-6-carboxamide
CID 22481709
1-(1-benzofuran-6-yl)-2-cyclopropyl-2-(fluoromethylamino)ethanone
CID 168924259
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-6-carboxamide;(E)-but-2-enedioic acid
CID 20782085
1-(1-benzofuran-6-yl)ethenol
CID 137387938
2-(diethylamino)-1-[5-[4-(dimethylamino)-3-fluorobenzoyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
CID 167794031
5-[(2R)-1-(1-benzofuran-5-carbonyl)pyrrolidin-2-yl]-N-propylthiophene-2-carboxamide
CID 29056960
1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one
CID 166892590
1-benzofuran-5-yl-(4-hydroxypiperidin-1-yl)methanone
CID 141096620
[3-[(2R)-2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-oxopropyl]urea
CID 95525209
[3-[(2S)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-oxopropyl]urea
CID 99619252
(3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 175642500

Frequently Asked Questions

What is the IUPAC name of [3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea?
The IUPAC name of [3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea (CID 167765602) is [3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea.
What is the SMILES notation for [3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea?
The canonical SMILES for [3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea is NC(=O)NCCC(=O)N1CC2CCC1CN2C(=O)c1ccc2ccoc2c1.
What is the InChIKey of [3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea?
The InChIKey is GRQRMUSRZWWNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c20-19(26)21-7-5-17(24)22-10-15-4-3-14(22)11-23(15)18(25)13-2-1-12-6-8-27-16(12)9-13/h1-2,6,8-9,14-15H,3-5,7,10-11H2,(H3,20,21,26).
What are the key properties of [3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea?
[3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea has a molecular weight of 370.41 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(1-benzofuran-6-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-oxopropyl]urea is sourced from PubChem (CID 167765602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).