N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide

C27H30N2O4 — CID 155982740

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(Cc3cccc(-c4ccncc4)c3)CCOCC2)c(OC)c1
InChIInChI=1S/C27H30N2O4/c1-31-24-7-6-23(25(17-24)32-2)19-29-26(30)27(10-14-33-15-11-27)18-20-4-3-5-22(16-20)21-8-12-28-13-9-21/h3-9,12-13,16-17H,10-11,14-15,18-19H2,1-2H3,(H,29,30)
InChIKeyJDSSOMBHGYYFDE-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.42
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide (PubChem CID 155982740) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
PubChem CID155982740
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2(Cc3cccc(-c4ccncc4)c3)CCOCC2)c(OC)c1
InChIInChI=1S/C27H30N2O4/c1-31-24-7-6-23(25(17-24)32-2)19-29-26(30)27(10-14-33-15-11-27)18-20-4-3-5-22(16-20)21-8-12-28-13-9-21/h3-9,12-13,16-17H,10-11,14-15,18-19H2,1-2H3,(H,29,30)
InChIKeyJDSSOMBHGYYFDE-UHFFFAOYSA-N
XLogP4.42
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(4-methoxyphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
CID 110075870
N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]oxane-4-carboxamide
CID 139010634
4-[[3-(4-methoxyphenyl)phenyl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110075872
N-[(2-fluorophenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129458844
N-[(4-fluorophenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129458157
N-(2-hydroxypropyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110083079
N-(2-morpholin-4-ylethyl)-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110088142
N-[(3-fluorophenyl)methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 129457932
N-[(2R)-1-hydroxypropan-2-yl]-4-[[3-(4-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 124938713
N-ethyl-4-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 110082361
N-(2-methoxyethyl)-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 95805201
4-[[3-(3-methoxyphenyl)phenyl]methyl]-N-[(1-methylpiperidin-3-yl)methyl]oxane-4-carboxamide
CID 132779071

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide (CID 155982740) is N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide is COc1ccc(CNC(=O)C2(Cc3cccc(-c4ccncc4)c3)CCOCC2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide?
The InChIKey is JDSSOMBHGYYFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-31-24-7-6-23(25(17-24)32-2)19-29-26(30)27(10-14-33-15-11-27)18-20-4-3-5-22(16-20)21-8-12-28-13-9-21/h3-9,12-13,16-17H,10-11,14-15,18-19H2,1-2H3,(H,29,30).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 155982740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).