N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide

C23H34N6O2 — CID 109481298

IUPACN-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide
SMILESCCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C23H34N6O2/c1-3-24-22(27-15-16-31-20(17-27)19-10-5-4-9-18(19)2)25-12-8-14-29-23(30)28-13-7-6-11-21(28)26-29/h4-5,9-10,20H,3,6-8,11-17H2,1-2H3,(H,24,25)
InChIKeyZMSPQLKLEKPCLK-UHFFFAOYSA-N
MW426.57 g/mol
LogP2.12
Rot. Bonds6

About N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide

N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide (PubChem CID 109481298) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide
PubChem CID109481298
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC NameN-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide
SMILESCCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C23H34N6O2/c1-3-24-22(27-15-16-31-20(17-27)19-10-5-4-9-18(19)2)25-12-8-14-29-23(30)28-13-7-6-11-21(28)26-29/h4-5,9-10,20H,3,6-8,11-17H2,1-2H3,(H,24,25)
InChIKeyZMSPQLKLEKPCLK-UHFFFAOYSA-N
XLogP2.12
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide?
The IUPAC name of N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide (CID 109481298) is N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)N1CCOC(c2ccccc2C)C1.
What is the InChIKey of N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide?
The InChIKey is ZMSPQLKLEKPCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-3-24-22(27-15-16-31-20(17-27)19-10-5-4-9-18(19)2)25-12-8-14-29-23(30)28-13-7-6-11-21(28)26-29/h4-5,9-10,20H,3,6-8,11-17H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide?
N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide has a molecular weight of 426.57 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-methylphenyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]morpholine-4-carboximidamide is sourced from PubChem (CID 109481298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).