N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide

C19H19N5O4 — CID 47781323

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCC(NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)c1cc2ccccc2o1
InChIInChI=1S/C19H19N5O4/c1-10(13-9-11-5-3-4-6-12(11)28-13)20-15(25)8-7-14-21-16-17(22-14)24(2)19(27)23-18(16)26/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)(H,21,22)(H,23,26,27)
InChIKeyXRMIXMNAIBTODY-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.51
Rot. Bonds5

About N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide

N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (PubChem CID 47781323) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
PubChem CID47781323
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCC(NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)c1cc2ccccc2o1
InChIInChI=1S/C19H19N5O4/c1-10(13-9-11-5-3-4-6-12(11)28-13)20-15(25)8-7-14-21-16-17(22-14)24(2)19(27)23-18(16)26/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)(H,21,22)(H,23,26,27)
InChIKeyXRMIXMNAIBTODY-UHFFFAOYSA-N
XLogP1.51
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide with MolForge

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Related Compounds

(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid
CID 119360373
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-pyridin-2-ylpropanamide
CID 47840262
N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 86867464
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 30014395
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 26238936
N-[1-(1-benzofuran-2-yl)ethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 46637117
N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344
N-[1-(1-benzofuran-2-yl)ethyl]-3-(furan-2-yl)propanamide
CID 51206809
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(1-benzofuran-2-yl)ethyl]propanamide
CID 42950327
N-[1-(1-benzofuran-2-yl)ethyl]-4-(2,5-dioxoimidazolidin-1-yl)butanamide
CID 84993401
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
CID 60586091
N-[1-(1-benzofuran-2-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60854523

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (CID 47781323) is N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is CC(NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The InChIKey is XRMIXMNAIBTODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-10(13-9-11-5-3-4-6-12(11)28-13)20-15(25)8-7-14-21-16-17(22-14)24(2)19(27)23-18(16)26/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)(H,21,22)(H,23,26,27).
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide has a molecular weight of 381.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is sourced from PubChem (CID 47781323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).