N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

C21H28N4O2 — CID 119164163

IUPACN-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCCCCOc1ccc(CNC(C)c2nnc3ccccn23)cc1OCC
InChIInChI=1S/C21H28N4O2/c1-4-6-13-27-18-11-10-17(14-19(18)26-5-2)15-22-16(3)21-24-23-20-9-7-8-12-25(20)21/h7-12,14,16,22H,4-6,13,15H2,1-3H3
InChIKeyMGIXAEHPYFHBRI-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.16
Rot. Bonds10

About N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (PubChem CID 119164163) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
PubChem CID119164163
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCCCCOc1ccc(CNC(C)c2nnc3ccccn23)cc1OCC
InChIInChI=1S/C21H28N4O2/c1-4-6-13-27-18-11-10-17(14-19(18)26-5-2)15-22-16(3)21-24-23-20-9-7-8-12-25(20)21/h7-12,14,16,22H,4-6,13,15H2,1-3H3
InChIKeyMGIXAEHPYFHBRI-UHFFFAOYSA-N
XLogP4.16
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.16
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

(1S)-N-[(3,4-dimethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697749
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 42919862
N-[(4-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 43230914
N-[[4-(difluoromethoxy)phenyl]methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 42919850
N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 132649783
(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 100555543
3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol
CID 43230942
(1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697735
N-[(5-bromo-3-pyridinyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 104578543
2-methoxy-5-[[[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]methyl]phenol
CID 56823178
2-(2-bromo-4,5-diethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 134030779
N-[[3-ethoxy-4-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81107013

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The IUPAC name of N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (CID 119164163) is N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.
What is the SMILES notation for N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The canonical SMILES for N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is CCCCOc1ccc(CNC(C)c2nnc3ccccn23)cc1OCC.
What is the InChIKey of N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The InChIKey is MGIXAEHPYFHBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-6-13-27-18-11-10-17(14-19(18)26-5-2)15-22-16(3)21-24-23-20-9-7-8-12-25(20)21/h7-12,14,16,22H,4-6,13,15H2,1-3H3.
What are the key properties of N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
N-[(4-butoxy-3-ethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine has a molecular weight of 368.48 g/mol, XLogP of 4.16, 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]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is sourced from PubChem (CID 119164163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).