[[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate

C22H22N2O2 — CID 172798911

IUPAC[[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate
SMILESCC=Cc1cc(C=CC)cc(C(Nc2ccc(C#N)cc2)OC(C)=O)c1
InChIInChI=1S/C22H22N2O2/c1-4-6-18-12-19(7-5-2)14-20(13-18)22(26-16(3)25)24-21-10-8-17(15-23)9-11-21/h4-14,22,24H,1-3H3
InChIKeyQOUVBSNPMNTUDQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.30
Rot. Bonds6

About [[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate

[[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate (PubChem CID 172798911) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is [[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate.

Molecular Properties

Compound Name[[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate
PubChem CID172798911
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name[[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate
SMILESCC=Cc1cc(C=CC)cc(C(Nc2ccc(C#N)cc2)OC(C)=O)c1
InChIInChI=1S/C22H22N2O2/c1-4-6-18-12-19(7-5-2)14-20(13-18)22(26-16(3)25)24-21-10-8-17(15-23)9-11-21/h4-14,22,24H,1-3H3
InChIKeyQOUVBSNPMNTUDQ-UHFFFAOYSA-N
XLogP5.30
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
CID 139927809
[(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate
CID 150167732
methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate
CID 86583533
4-prop-1-enylbenzonitrile
CID 68719840
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
CID 57008301
1-(4-cyanophenyl)prop-2-ynyl acetate
CID 85427514
methyl (Z)-3-(4-cyanoanilino)but-2-enoate
CID 129354001
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
[2-(4-cyanoanilino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl] acetate
CID 151696036
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665263

Frequently Asked Questions

What is the IUPAC name of [[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate?
The IUPAC name of [[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate (CID 172798911) is [[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate.
What is the SMILES notation for [[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate?
The canonical SMILES for [[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate is CC=Cc1cc(C=CC)cc(C(Nc2ccc(C#N)cc2)OC(C)=O)c1.
What is the InChIKey of [[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate?
The InChIKey is QOUVBSNPMNTUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-4-6-18-12-19(7-5-2)14-20(13-18)22(26-16(3)25)24-21-10-8-17(15-23)9-11-21/h4-14,22,24H,1-3H3.
What are the key properties of [[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate?
[[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate has a molecular weight of 346.43 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-bis(prop-1-enyl)phenyl]-(4-cyanoanilino)methyl] acetate is sourced from PubChem (CID 172798911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).