N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

C21H32N4O2 — CID 119127553

IUPACN-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCCCCOc1ccc(CNC2CCc3nc(CC)nn3C2)cc1OCC
InChIInChI=1S/C21H32N4O2/c1-4-7-12-27-18-10-8-16(13-19(18)26-6-3)14-22-17-9-11-21-23-20(5-2)24-25(21)15-17/h8,10,13,17,22H,4-7,9,11-12,14-15H2,1-3H3
InChIKeyFXZQEDRZOAVCRI-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.52
Rot. Bonds10

About N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (PubChem CID 119127553) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.

Molecular Properties

Compound NameN-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
PubChem CID119127553
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC NameN-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCCCCOc1ccc(CNC2CCc3nc(CC)nn3C2)cc1OCC
InChIInChI=1S/C21H32N4O2/c1-4-7-12-27-18-10-8-16(13-19(18)26-6-3)14-22-17-9-11-21-23-20(5-2)24-25(21)15-17/h8,10,13,17,22H,4-7,9,11-12,14-15H2,1-3H3
InChIKeyFXZQEDRZOAVCRI-UHFFFAOYSA-N
XLogP3.52
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine
CID 43278209
4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile
CID 119124034
(6R)-2-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95324546
(6R)-2-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95311283
N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine
CID 18914019
(6S)-2-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95337424
N-[(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 86893855
2-ethyl-N-[(2-phenylpyrimidin-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 56780949
N-[[3-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
CID 114471427
(6S)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95328357
(6R)-N-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95323884
(6R)-2-ethyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95329760

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The IUPAC name of N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (CID 119127553) is N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.
What is the SMILES notation for N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The canonical SMILES for N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is CCCCOc1ccc(CNC2CCc3nc(CC)nn3C2)cc1OCC.
What is the InChIKey of N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The InChIKey is FXZQEDRZOAVCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-4-7-12-27-18-10-8-16(13-19(18)26-6-3)14-22-17-9-11-21-23-20(5-2)24-25(21)15-17/h8,10,13,17,22H,4-7,9,11-12,14-15H2,1-3H3.
What are the key properties of N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine has a molecular weight of 372.51 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-ethoxyphenyl)methyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is sourced from PubChem (CID 119127553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).