N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine

C23H24N4O4 — CID 86949953

IUPACN-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1cc(OC)cc(Oc2ccc(CNCCc3nc(-c4ccco4)n[nH]3)cc2)c1
InChIInChI=1S/C23H24N4O4/c1-28-18-12-19(29-2)14-20(13-18)31-17-7-5-16(6-8-17)15-24-10-9-22-25-23(27-26-22)21-4-3-11-30-21/h3-8,11-14,24H,9-10,15H2,1-2H3,(H,25,26,27)
InChIKeySQPSSIIHWRNCGT-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.21
Rot. Bonds10

About N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine

N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 86949953) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID86949953
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine
SMILESCOc1cc(OC)cc(Oc2ccc(CNCCc3nc(-c4ccco4)n[nH]3)cc2)c1
InChIInChI=1S/C23H24N4O4/c1-28-18-12-19(29-2)14-20(13-18)31-17-7-5-16(6-8-17)15-24-10-9-22-25-23(27-26-22)21-4-3-11-30-21/h3-8,11-14,24H,9-10,15H2,1-2H3,(H,25,26,27)
InChIKeySQPSSIIHWRNCGT-UHFFFAOYSA-N
XLogP4.21
TPSA94.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.21
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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Related Compounds

N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
CID 39734358
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111762031
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 56827435
1-[(4-chlorophenyl)methyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methylguanidine
CID 111760725
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111764208
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine
CID 111836221
2-chloro-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
CID 166403893
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111837019
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961
2-(furan-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]ethanamine
CID 43395395
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111758482
3-(furan-2-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 167964392

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine (CID 86949953) is N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine is COc1cc(OC)cc(Oc2ccc(CNCCc3nc(-c4ccco4)n[nH]3)cc2)c1.
What is the InChIKey of N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is SQPSSIIHWRNCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-28-18-12-19(29-2)14-20(13-18)31-17-7-5-16(6-8-17)15-24-10-9-22-25-23(27-26-22)21-4-3-11-30-21/h3-8,11-14,24H,9-10,15H2,1-2H3,(H,25,26,27).
What are the key properties of N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine?
N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 420.47 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-dimethoxyphenoxy)phenyl]methyl]-2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 86949953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).