2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide

C18H29N7O3 — CID 55660023

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
SMILESCCN1CCN(CCCNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1
InChIInChI=1S/C18H29N7O3/c1-4-23-8-10-24(11-9-23)7-5-6-19-14(26)12-25-17(27)15-16(20-13-21(15)2)22(3)18(25)28/h13H,4-12H2,1-3H3,(H,19,26)
InChIKeyAQJVLOIAZYEDPU-UHFFFAOYSA-N
MW391.48 g/mol
LogP-1.42
Rot. Bonds7

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide (PubChem CID 55660023) has the molecular formula C18H29N7O3 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
PubChem CID55660023
Molecular FormulaC18H29N7O3
Molecular Weight391.48 g/mol
Exact Mass391.23
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide
SMILESCCN1CCN(CCCNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1
InChIInChI=1S/C18H29N7O3/c1-4-23-8-10-24(11-9-23)7-5-6-19-14(26)12-25-17(27)15-16(20-13-21(15)2)22(3)18(25)28/h13H,4-12H2,1-3H3,(H,19,26)
InChIKeyAQJVLOIAZYEDPU-UHFFFAOYSA-N
XLogP-1.42
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(2-piperazin-1-ylethyl)acetamide
CID 119444940
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17412450
N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
CID 119494937
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78825143
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55840190
N-cyclopropyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 78826422
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)-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120654622
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 166409852

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide (CID 55660023) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide is CCN1CCN(CCCNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?
The InChIKey is AQJVLOIAZYEDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O3/c1-4-23-8-10-24(11-9-23)7-5-6-19-14(26)12-25-17(27)15-16(20-13-21(15)2)22(3)18(25)28/h13H,4-12H2,1-3H3,(H,19,26).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide has a molecular weight of 391.48 g/mol, XLogP of -1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(4-ethylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 55660023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).