N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide

C20H19ClN2O2 — CID 136516893

IUPACN-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide
SMILESCc1cc(C#N)ccc1C(=O)NC1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C20H19ClN2O2/c1-14-12-15(13-22)2-7-18(14)19(24)23-20(8-10-25-11-9-20)16-3-5-17(21)6-4-16/h2-7,12H,8-11H2,1H3,(H,23,24)
InChIKeyBMJGSASTCATFDM-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.96
Rot. Bonds3

About N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide

N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide (PubChem CID 136516893) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide
PubChem CID136516893
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC NameN-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide
SMILESCc1cc(C#N)ccc1C(=O)NC1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C20H19ClN2O2/c1-14-12-15(13-22)2-7-18(14)19(24)23-20(8-10-25-11-9-20)16-3-5-17(21)6-4-16/h2-7,12H,8-11H2,1H3,(H,23,24)
InChIKeyBMJGSASTCATFDM-UHFFFAOYSA-N
XLogP3.96
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide?
The IUPAC name of N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide (CID 136516893) is N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide is Cc1cc(C#N)ccc1C(=O)NC1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide?
The InChIKey is BMJGSASTCATFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-14-12-15(13-22)2-7-18(14)19(24)23-20(8-10-25-11-9-20)16-3-5-17(21)6-4-16/h2-7,12H,8-11H2,1H3,(H,23,24).
What are the key properties of N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide?
N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide has a molecular weight of 354.84 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)oxan-4-yl]-4-cyano-2-methylbenzamide is sourced from PubChem (CID 136516893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).