N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride

C13H21ClN6O3 — CID 119494937

IUPACN-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
SMILESCC(N)CCNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cl
InChIInChI=1S/C13H20N6O3.ClH/c1-8(14)4-5-15-9(20)6-19-12(21)10-11(16-7-17(10)2)18(3)13(19)22;/h7-8H,4-6,14H2,1-3H3,(H,15,20);1H
InChIKeySAZPCSXVNAJFIV-UHFFFAOYSA-N
MW344.80 g/mol
LogP-1.29
Rot. Bonds5

About N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride

N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride (PubChem CID 119494937) has the molecular formula C13H21ClN6O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
PubChem CID119494937
Molecular FormulaC13H21ClN6O3
Molecular Weight344.80 g/mol
Exact Mass344.14
IUPAC NameN-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
SMILESCC(N)CCNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cl
InChIInChI=1S/C13H20N6O3.ClH/c1-8(14)4-5-15-9(20)6-19-12(21)10-11(16-7-17(10)2)18(3)13(19)22;/h7-8H,4-6,14H2,1-3H3,(H,15,20);1H
InChIKeySAZPCSXVNAJFIV-UHFFFAOYSA-N
XLogP-1.29
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120654622
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 119525371
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119444940
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
CID 55660023
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 166409852
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17412450
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(4-morpholin-4-ylbutyl)acetamide
CID 55848555
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161005

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride (CID 119494937) is N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride is CC(N)CCNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cl.
What is the InChIKey of N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride?
The InChIKey is SAZPCSXVNAJFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O3.ClH/c1-8(14)4-5-15-9(20)6-19-12(21)10-11(16-7-17(10)2)18(3)13(19)22;/h7-8H,4-6,14H2,1-3H3,(H,15,20);1H.
What are the key properties of N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride?
N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of -1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 119494937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).