N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide

C25H22N2O4 — CID 102087414

IUPACN-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C#N)cc2-c2ccccc2C2OCCCO2)cc1
InChIInChI=1S/C25H22N2O4/c1-29-19-10-8-18(9-11-19)24(28)27-23-12-7-17(16-26)15-22(23)20-5-2-3-6-21(20)25-30-13-4-14-31-25/h2-3,5-12,15,25H,4,13-14H2,1H3,(H,27,28)
InChIKeyULRTWNVAOGXZDH-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.92
Rot. Bonds5

About N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide

N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide (PubChem CID 102087414) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide
PubChem CID102087414
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC NameN-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C#N)cc2-c2ccccc2C2OCCCO2)cc1
InChIInChI=1S/C25H22N2O4/c1-29-19-10-8-18(9-11-19)24(28)27-23-12-7-17(16-26)15-22(23)20-5-2-3-6-21(20)25-30-13-4-14-31-25/h2-3,5-12,15,25H,4,13-14H2,1H3,(H,27,28)
InChIKeyULRTWNVAOGXZDH-UHFFFAOYSA-N
XLogP4.92
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-cyano-2-[4-(dimethylamino)phenyl]phenyl]-4-methoxybenzamide
CID 102087418
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
CID 70065817
N-(4-cyano-2-methoxyphenyl)-4-hydrazinylbenzamide
CID 104850045
4-methoxy-N-[2-methoxy-4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide
CID 91678072
N-(2-cyanophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 42580253
N-(4-cyano-2-methoxyphenyl)-3,4-difluorobenzamide
CID 104848992
N'-[4-cyano-2-(trifluoromethyl)phenyl]-4-methoxybenzohydrazide
CID 139012336
N-[2-[(4-butoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 10811951
3,5-dichloro-N-(4-cyano-2-methoxyphenyl)benzamide
CID 104849139
3-amino-N-(2-chloro-4-cyanophenyl)-5-methoxybenzamide
CID 107806880
4-amino-N-(4-cyano-2-methoxyphenyl)-3-methylbenzamide
CID 104847820

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide (CID 102087414) is N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(C#N)cc2-c2ccccc2C2OCCCO2)cc1.
What is the InChIKey of N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide?
The InChIKey is ULRTWNVAOGXZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-29-19-10-8-18(9-11-19)24(28)27-23-12-7-17(16-26)15-22(23)20-5-2-3-6-21(20)25-30-13-4-14-31-25/h2-3,5-12,15,25H,4,13-14H2,1H3,(H,27,28).
What are the key properties of N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide?
N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide has a molecular weight of 414.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-2-[2-(1,3-dioxan-2-yl)phenyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 102087414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).