N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide

C20H30N6O2 — CID 45281068

IUPACN-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCCN3CCOCC3)n2)cc1C
InChIInChI=1S/C20H30N6O2/c1-16-4-5-18(14-17(16)2)23-20(27)19-22-15-26(24-19)8-3-6-21-7-9-25-10-12-28-13-11-25/h4-5,14-15,21H,3,6-13H2,1-2H3,(H,23,27)
InChIKeyKUBMMGOQXPUDRE-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.46
Rot. Bonds9

About N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide

N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45281068) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide
PubChem CID45281068
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCCN3CCOCC3)n2)cc1C
InChIInChI=1S/C20H30N6O2/c1-16-4-5-18(14-17(16)2)23-20(27)19-22-15-26(24-19)8-3-6-21-7-9-25-10-12-28-13-11-25/h4-5,14-15,21H,3,6-13H2,1-2H3,(H,23,27)
InChIKeyKUBMMGOQXPUDRE-UHFFFAOYSA-N
XLogP1.46
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide (CID 45281068) is N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CCCNCCN3CCOCC3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is KUBMMGOQXPUDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-16-4-5-18(14-17(16)2)23-20(27)19-22-15-26(24-19)8-3-6-21-7-9-25-10-12-28-13-11-25/h4-5,14-15,21H,3,6-13H2,1-2H3,(H,23,27).
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[3-(2-morpholin-4-ylethylamino)propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).