2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide

C26H31N3O3 — CID 66843441

IUPAC2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
SMILESCOCc1ccc(C(=O)NCc2ccc(Oc3ccccc3CC(C)(C)C)cc2)c(N)n1
InChIInChI=1S/C26H31N3O3/c1-26(2,3)15-19-7-5-6-8-23(19)32-21-12-9-18(10-13-21)16-28-25(30)22-14-11-20(17-31-4)29-24(22)27/h5-14H,15-17H2,1-4H3,(H2,27,29)(H,28,30)
InChIKeyBHHCSXZGDMVAAI-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.12
Rot. Bonds8

About 2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide

2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide (PubChem CID 66843441) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
PubChem CID66843441
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
SMILESCOCc1ccc(C(=O)NCc2ccc(Oc3ccccc3CC(C)(C)C)cc2)c(N)n1
InChIInChI=1S/C26H31N3O3/c1-26(2,3)15-19-7-5-6-8-23(19)32-21-12-9-18(10-13-21)16-28-25(30)22-14-11-20(17-31-4)29-24(22)27/h5-14H,15-17H2,1-4H3,(H2,27,29)(H,28,30)
InChIKeyBHHCSXZGDMVAAI-UHFFFAOYSA-N
XLogP5.12
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-6-(methoxymethyl)-N-[[4-(4-methoxyphenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 66844101
2-amino-N-[[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843992
2-amino-6-(methoxymethyl)-N-[[4-(4-propoxyphenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 66843370
2-amino-N-[[4-(2-ethylphenoxy)phenyl]methyl]-6-fluoropyridine-3-carboxamide
CID 66843843
2-amino-N-[[4-(3-butylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843672
2-amino-6-(methoxymethyl)-N-[[4-(3-methylthiophen-2-yl)oxyphenyl]methyl]pyridine-3-carboxamide
CID 66843491
2-amino-6-(methoxymethyl)-N-[[4-(propoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 23130801
2-amino-6-(2-hydroxyethyl)-N-[(4-phenoxyphenyl)methyl]pyridine-3-carboxamide
CID 70831046
2-amino-N-[[4-(2-chlorophenoxy)phenyl]methyl]-6-fluoropyridine-3-carboxamide
CID 66843564
2-amino-N-[(3-but-2-enoxy-2-fluorophenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843035
2-amino-N-[(2-fluoro-3-pent-4-ynoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 87176385
2-amino-N-[(3-hept-4-ynoxyphenyl)methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843400

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide (CID 66843441) is 2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide is COCc1ccc(C(=O)NCc2ccc(Oc3ccccc3CC(C)(C)C)cc2)c(N)n1.
What is the InChIKey of 2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
The InChIKey is BHHCSXZGDMVAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26(2,3)15-19-7-5-6-8-23(19)32-21-12-9-18(10-13-21)16-28-25(30)22-14-11-20(17-31-4)29-24(22)27/h5-14H,15-17H2,1-4H3,(H2,27,29)(H,28,30).
What are the key properties of 2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide?
2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-[2-(2,2-dimethylpropyl)phenoxy]phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 66843441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).