2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione

C13H20N4O4 — CID 63308409

IUPAC2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESO=C(Cn1[nH]c(=O)ccc1=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H20N4O4/c18-9-8-15-4-1-5-16(7-6-15)13(21)10-17-12(20)3-2-11(19)14-17/h2-3,18H,1,4-10H2,(H,14,19)
InChIKeyONQSIKPIPWNZBR-UHFFFAOYSA-N
MW296.33 g/mol
LogP-1.94
Rot. Bonds4

About 2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione

2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (PubChem CID 63308409) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
PubChem CID63308409
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESO=C(Cn1[nH]c(=O)ccc1=O)N1CCCN(CCO)CC1
InChIInChI=1S/C13H20N4O4/c18-9-8-15-4-1-5-16(7-6-15)13(21)10-17-12(20)3-2-11(19)14-17/h2-3,18H,1,4-10H2,(H,14,19)
InChIKeyONQSIKPIPWNZBR-UHFFFAOYSA-N
XLogP-1.94
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxyethyl)acetamide
CID 43388954
2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 43416271
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573293
N-cyclopropyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxyethyl)acetamide
CID 43576696
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 51082533
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 54878646
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 60960706
2-(3,6-dioxo-1H-pyridazin-2-yl)-N,N-bis(2-hydroxyethyl)acetamide
CID 61233604
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 61425344
N-butyl-2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxyethyl)acetamide
CID 61448247
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylacetamide
CID 61581755
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62333664

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (CID 63308409) is 2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is O=C(Cn1[nH]c(=O)ccc1=O)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The InChIKey is ONQSIKPIPWNZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c18-9-8-15-4-1-5-16(7-6-15)13(21)10-17-12(20)3-2-11(19)14-17/h2-3,18H,1,4-10H2,(H,14,19).
What are the key properties of 2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione has a molecular weight of 296.33 g/mol, XLogP of -1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 63308409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).