3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide

C19H21N5O5 — CID 91948014

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide
SMILESCn1c(=O)c2[nH]c(CCNC(=O)CCc3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIInChI=1S/C19H21N5O5/c1-23-17-16(18(26)24(2)19(23)27)21-14(22-17)7-8-20-15(25)6-4-11-3-5-12-13(9-11)29-10-28-12/h3,5,9H,4,6-8,10H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyYRLLEDMKTQFSGV-UHFFFAOYSA-N
MW399.41 g/mol
LogP-0.02
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide (PubChem CID 91948014) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide
PubChem CID91948014
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide
SMILESCn1c(=O)c2[nH]c(CCNC(=O)CCc3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIInChI=1S/C19H21N5O5/c1-23-17-16(18(26)24(2)19(23)27)21-14(22-17)7-8-20-15(25)6-4-11-3-5-12-13(9-11)29-10-28-12/h3,5,9H,4,6-8,10H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyYRLLEDMKTQFSGV-UHFFFAOYSA-N
XLogP-0.02
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 91949751
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 91947982
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783257
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 4785365
3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
CID 136665369
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide
CID 17489606
3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
CID 122561293
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91949696
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide (CID 91948014) is 3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide is Cn1c(=O)c2[nH]c(CCNC(=O)CCc3ccc4c(c3)OCO4)nc2n(C)c1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide?
The InChIKey is YRLLEDMKTQFSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-23-17-16(18(26)24(2)19(23)27)21-14(22-17)7-8-20-15(25)6-4-11-3-5-12-13(9-11)29-10-28-12/h3,5,9H,4,6-8,10H2,1-2H3,(H,20,25)(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide has a molecular weight of 399.41 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide is sourced from PubChem (CID 91948014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).