2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide

C9H15N5O3 — CID 4135004

IUPAC2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C9H15N5O3/c1-2-3-10-5(15)4-14-7-6(12-9(14)17)11-8(16)13-7/h6-7H,2-4H2,1H3,(H,10,15)(H,12,17)(H2,11,13,16)
InChIKeyPYMDLZZELCKZQD-UHFFFAOYSA-N
MW241.25 g/mol
LogP-1.50
Rot. Bonds4

About 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide

2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide (PubChem CID 4135004) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide
PubChem CID4135004
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)NC2NC(=O)NC21
InChIInChI=1S/C9H15N5O3/c1-2-3-10-5(15)4-14-7-6(12-9(14)17)11-8(16)13-7/h6-7H,2-4H2,1H3,(H,10,15)(H,12,17)(H2,11,13,16)
InChIKeyPYMDLZZELCKZQD-UHFFFAOYSA-N
XLogP-1.50
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide?
The IUPAC name of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide (CID 4135004) is 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide.
What is the SMILES notation for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide?
The canonical SMILES for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide is CCCNC(=O)CN1C(=O)NC2NC(=O)NC21.
What is the InChIKey of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide?
The InChIKey is PYMDLZZELCKZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-2-3-10-5(15)4-14-7-6(12-9(14)17)11-8(16)13-7/h6-7H,2-4H2,1H3,(H,10,15)(H,12,17)(H2,11,13,16).
What are the key properties of 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide?
2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide has a molecular weight of 241.25 g/mol, XLogP of -1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)-N-propylacetamide is sourced from PubChem (CID 4135004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).