N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide

C24H32N2O3 — CID 170392004

IUPACN-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide
SMILESC=C(CC(C)C(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(C)c2)C1(C)C)C(C)=O
InChIInChI=1S/C24H32N2O3/c1-14(17(4)27)11-16(3)20(28)26-21-23(5,6)22(24(21,7)8)29-19-10-9-18(13-25)15(2)12-19/h9-10,12,16,21-22H,1,11H2,2-8H3,(H,26,28)
InChIKeyNVBDKGQZWDYWKE-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.34
Rot. Bonds7

About N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide

N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide (PubChem CID 170392004) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide.

Molecular Properties

Compound NameN-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide
PubChem CID170392004
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC NameN-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide
SMILESC=C(CC(C)C(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(C)c2)C1(C)C)C(C)=O
InChIInChI=1S/C24H32N2O3/c1-14(17(4)27)11-16(3)20(28)26-21-23(5,6)22(24(21,7)8)29-19-10-9-18(13-25)15(2)12-19/h9-10,12,16,21-22H,1,11H2,2-8H3,(H,26,28)
InChIKeyNVBDKGQZWDYWKE-UHFFFAOYSA-N
XLogP4.34
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]butanamide
CID 171070650
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide
CID 170392060
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyrazine-2-carboxamide;molecular hydrogen
CID 176982690
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide
CID 176982845
[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea
CID 175192701
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide
CID 118881635
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carboxamide
CID 148941070
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyrazine-2-carboxamide;molecular hydrogen
CID 176983546
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 56648414
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(4-cyano-3-ethoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyridine-2-carboxamide;molecular hydrogen
CID 176983973
4-(5-bromo-2-pyridinyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 176982652

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide?
The IUPAC name of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide (CID 170392004) is N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide.
What is the SMILES notation for N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide?
The canonical SMILES for N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide is C=C(CC(C)C(=O)NC1C(C)(C)C(Oc2ccc(C#N)c(C)c2)C1(C)C)C(C)=O.
What is the InChIKey of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide?
The InChIKey is NVBDKGQZWDYWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-14(17(4)27)11-16(3)20(28)26-21-23(5,6)22(24(21,7)8)29-19-10-9-18(13-25)15(2)12-19/h9-10,12,16,21-22H,1,11H2,2-8H3,(H,26,28).
What are the key properties of N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide?
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide has a molecular weight of 396.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methyl-4-methylidene-5-oxohexanamide is sourced from PubChem (CID 170392004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).