N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

C20H26N6O2 — CID 110618549

IUPACN-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESCCN(CC)CCOCCNC(=O)c1ccc(-c2nnc3ncccn23)cc1
InChIInChI=1S/C20H26N6O2/c1-3-25(4-2)13-15-28-14-11-21-19(27)17-8-6-16(7-9-17)18-23-24-20-22-10-5-12-26(18)20/h5-10,12H,3-4,11,13-15H2,1-2H3,(H,21,27)
InChIKeyZCUKUIXCCHADOU-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.88
Rot. Bonds10

About N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (PubChem CID 110618549) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound NameN-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
PubChem CID110618549
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC NameN-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESCCN(CC)CCOCCNC(=O)c1ccc(-c2nnc3ncccn23)cc1
InChIInChI=1S/C20H26N6O2/c1-3-25(4-2)13-15-28-14-11-21-19(27)17-8-6-16(7-9-17)18-23-24-20-22-10-5-12-26(18)20/h5-10,12H,3-4,11,13-15H2,1-2H3,(H,21,27)
InChIKeyZCUKUIXCCHADOU-UHFFFAOYSA-N
XLogP1.88
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110617839
N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110618114
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110427025
N-[2-[2-(diethylamino)ethoxy]ethyl]-4-propan-2-ylbenzamide
CID 110425052
N-(4-fluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300429
N-(3-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300468
N-[2-(diethylamino)ethyl]-4-(1H-imidazol-2-yl)benzamide
CID 14664370
N-[2-[2-(diethylamino)ethoxy]ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 110618492
N-[2-[2-(diethylamino)ethoxy]ethyl]-2-methylpropanamide
CID 110425032
N-[2-(diethylamino)ethyl]-4-[6-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]pyrimidin-4-yl]benzamide
CID 11081863
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The IUPAC name of N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (CID 110618549) is N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.
What is the SMILES notation for N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The canonical SMILES for N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is CCN(CC)CCOCCNC(=O)c1ccc(-c2nnc3ncccn23)cc1.
What is the InChIKey of N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The InChIKey is ZCUKUIXCCHADOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-3-25(4-2)13-15-28-14-11-21-19(27)17-8-6-16(7-9-17)18-23-24-20-22-10-5-12-26(18)20/h5-10,12H,3-4,11,13-15H2,1-2H3,(H,21,27).
What are the key properties of N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide has a molecular weight of 382.47 g/mol, XLogP of 1.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 110618549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).