2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide

C20H23N3O2 — CID 42996878

IUPAC2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N/N=C/C1=CCC2CC1C2(C)C
InChIInChI=1S/C20H23N3O2/c1-13(25-17-8-4-14(11-21)5-9-17)19(24)23-22-12-15-6-7-16-10-18(15)20(16,2)3/h4-6,8-9,12-13,16,18H,7,10H2,1-3H3,(H,23,24)/b22-12+
InChIKeyYLHBOACBQSQFHD-WSDLNYQXSA-N
MW337.42 g/mol
LogP3.42
Rot. Bonds5

About 2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide

2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide (PubChem CID 42996878) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide
PubChem CID42996878
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N/N=C/C1=CCC2CC1C2(C)C
InChIInChI=1S/C20H23N3O2/c1-13(25-17-8-4-14(11-21)5-9-17)19(24)23-22-12-15-6-7-16-10-18(15)20(16,2)3/h4-6,8-9,12-13,16,18H,7,10H2,1-3H3,(H,23,24)/b22-12+
InChIKeyYLHBOACBQSQFHD-WSDLNYQXSA-N
XLogP3.42
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanophenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]propanamide
CID 18231327
2-(4-cyanophenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]propanamide
CID 6265900
(2R)-2-(4-cyanophenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]propanamide
CID 5433222
(2S)-2-(4-cyanophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide
CID 129421420
N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(4-cyanophenoxy)propanamide
CID 42996884
(2S)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
CID 5454916
(2R)-2-(4-cyanophenoxy)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]propanamide
CID 5454917
2-(4-cyanophenoxy)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide
CID 3670228
2-(4-cyanophenoxy)-N-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]propanamide
CID 18206759
N-[1-(1-adamantyl)ethyl]-2-(4-cyanophenoxy)propanamide
CID 55329308
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
(2S)-2-(4-cyanophenoxy)-N-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]propanamide
CID 9152541

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide (CID 42996878) is 2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide is CC(Oc1ccc(C#N)cc1)C(=O)N/N=C/C1=CCC2CC1C2(C)C.
What is the InChIKey of 2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide?
The InChIKey is YLHBOACBQSQFHD-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-13(25-17-8-4-14(11-21)5-9-17)19(24)23-22-12-15-6-7-16-10-18(15)20(16,2)3/h4-6,8-9,12-13,16,18H,7,10H2,1-3H3,(H,23,24)/b22-12+.
What are the key properties of 2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide?
2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide has a molecular weight of 337.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide is sourced from PubChem (CID 42996878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).