N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide

C21H30N6O4 — CID 91928917

IUPACN-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide
SMILESCCCn1c2c(c(=O)n(CCC)c1=O)NC(c1ccc(OCC(=O)NCCN)cc1)N2
InChIInChI=1S/C21H30N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8,18,24-25H,3-4,9-13,22H2,1-2H3,(H,23,28)
InChIKeyBOMFRLDLLQPUBN-UHFFFAOYSA-N
MW430.51 g/mol
LogP0.82
Rot. Bonds10

About N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide

N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide (PubChem CID 91928917) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide
PubChem CID91928917
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC NameN-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide
SMILESCCCn1c2c(c(=O)n(CCC)c1=O)NC(c1ccc(OCC(=O)NCCN)cc1)N2
InChIInChI=1S/C21H30N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8,18,24-25H,3-4,9-13,22H2,1-2H3,(H,23,28)
InChIKeyBOMFRLDLLQPUBN-UHFFFAOYSA-N
XLogP0.82
TPSA132.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-aminoethyl)-2-(4-pentoxyphenoxy)acetamide
CID 102457395
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide
CID 15704365
N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 110171671
N-(2-aminoethyl)-2-(4-bromophenoxy)acetamide;hydrochloride
CID 119382433
N-(2-aminoethyl)-2-(4-iodophenoxy)acetamide;hydrochloride
CID 119384507
N-(2-aminoethyl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119384409
N-(2-aminoethyl)-2-[4-(2-methoxyethyl)phenoxy]acetamide
CID 61207330
N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 14485006
(2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide
CID 100985617
[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
CID 25069791
N-(2-aminoethyl)-2-(4-benzylphenoxy)acetamide
CID 62275392
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide
CID 11705922

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide?
The IUPAC name of N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide (CID 91928917) is N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide is CCCn1c2c(c(=O)n(CCC)c1=O)NC(c1ccc(OCC(=O)NCCN)cc1)N2.
What is the InChIKey of N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide?
The InChIKey is BOMFRLDLLQPUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8,18,24-25H,3-4,9-13,22H2,1-2H3,(H,23,28).
What are the key properties of N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide?
N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide has a molecular weight of 430.51 g/mol, XLogP of 0.82, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide is sourced from PubChem (CID 91928917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).