2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

C29H26N6O3 — CID 90681001

IUPAC2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(Nc2ncccc2C(=O)NCc2cn(Cc3cccc(Oc4ccccc4)c3)nn2)cc1
InChIInChI=1S/C29H26N6O3/c1-37-24-14-12-22(13-15-24)32-28-27(11-6-16-30-28)29(36)31-18-23-20-35(34-33-23)19-21-7-5-10-26(17-21)38-25-8-3-2-4-9-25/h2-17,20H,18-19H2,1H3,(H,30,32)(H,31,36)
InChIKeyMSMUAOWQNKQEJV-UHFFFAOYSA-N
MW506.57 g/mol
LogP5.20
Rot. Bonds10

About 2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 90681001) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
PubChem CID90681001
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCOc1ccc(Nc2ncccc2C(=O)NCc2cn(Cc3cccc(Oc4ccccc4)c3)nn2)cc1
InChIInChI=1S/C29H26N6O3/c1-37-24-14-12-22(13-15-24)32-28-27(11-6-16-30-28)29(36)31-18-23-20-35(34-33-23)19-21-7-5-10-26(17-21)38-25-8-3-2-4-9-25/h2-17,20H,18-19H2,1H3,(H,30,32)(H,31,36)
InChIKeyMSMUAOWQNKQEJV-UHFFFAOYSA-N
XLogP5.20
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-(2,4-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
CID 90681003
2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
CID 118148774
2-[(4-chlorophenyl)methylamino]-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
CID 118148766
N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-(2-methoxy-5-methylanilino)pyridine-3-carboxamide
CID 118148754
2-methoxy-N-[(3-phenoxyphenyl)methyl]pyridine-3-carboxamide
CID 39576822
[1-[(4-fluorophenyl)methyl]triazol-4-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 122221600
4-[(1-benzyltriazol-4-yl)methylcarbamoylamino]-N-(4-phenoxyphenyl)benzamide
CID 66555296
N-[2-(3,5-dimethoxyanilino)-3-pyridinyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 155814751
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193895
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (CID 90681001) is 2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is COc1ccc(Nc2ncccc2C(=O)NCc2cn(Cc3cccc(Oc4ccccc4)c3)nn2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is MSMUAOWQNKQEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-37-24-14-12-22(13-15-24)32-28-27(11-6-16-30-28)29(36)31-18-23-20-35(34-33-23)19-21-7-5-10-26(17-21)38-25-8-3-2-4-9-25/h2-17,20H,18-19H2,1H3,(H,30,32)(H,31,36).
What are the key properties of 2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 90681001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).