N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide

C27H24N4O4 — CID 55899981

IUPACN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
SMILESCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2COc2ccc(CC#N)cc2)c1=O
InChIInChI=1S/C27H24N4O4/c1-2-30-26(33)22-8-4-6-10-24(22)31(27(30)34)17-25(32)29-23-9-5-3-7-20(23)18-35-21-13-11-19(12-14-21)15-16-28/h3-14H,2,15,17-18H2,1H3,(H,29,32)
InChIKeyHOGFERMYFBVCCA-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.47
Rot. Bonds8

About N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide

N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide (PubChem CID 55899981) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
PubChem CID55899981
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC NameN-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
SMILESCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2COc2ccc(CC#N)cc2)c1=O
InChIInChI=1S/C27H24N4O4/c1-2-30-26(33)22-8-4-6-10-24(22)31(27(30)34)17-25(32)29-23-9-5-3-7-20(23)18-35-21-13-11-19(12-14-21)15-16-28/h3-14H,2,15,17-18H2,1H3,(H,29,32)
InChIKeyHOGFERMYFBVCCA-UHFFFAOYSA-N
XLogP3.47
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide?
The IUPAC name of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide (CID 55899981) is N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide.
What is the SMILES notation for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide?
The canonical SMILES for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide is CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2COc2ccc(CC#N)cc2)c1=O.
What is the InChIKey of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide?
The InChIKey is HOGFERMYFBVCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-2-30-26(33)22-8-4-6-10-24(22)31(27(30)34)17-25(32)29-23-9-5-3-7-20(23)18-35-21-13-11-19(12-14-21)15-16-28/h3-14H,2,15,17-18H2,1H3,(H,29,32).
What are the key properties of N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide?
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide has a molecular weight of 468.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide is sourced from PubChem (CID 55899981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).