[(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate

C19H25NO2 — CID 134872646

IUPAC[(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate
SMILESC=CCC1/C(=N\OC(=O)c2ccccc2)CC1(C)CC(C)C
InChIInChI=1S/C19H25NO2/c1-5-9-16-17(13-19(16,4)12-14(2)3)20-22-18(21)15-10-7-6-8-11-15/h5-8,10-11,14,16H,1,9,12-13H2,2-4H3/b20-17-
InChIKeyUFSKIURKVULEJI-JZJYNLBNSA-N
MW299.41 g/mol
LogP4.85
Rot. Bonds6

About [(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate

[(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate (PubChem CID 134872646) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is [(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate
PubChem CID134872646
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name[(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate
SMILESC=CCC1/C(=N\OC(=O)c2ccccc2)CC1(C)CC(C)C
InChIInChI=1S/C19H25NO2/c1-5-9-16-17(13-19(16,4)12-14(2)3)20-22-18(21)15-10-7-6-8-11-15/h5-8,10-11,14,16H,1,9,12-13H2,2-4H3/b20-17-
InChIKeyUFSKIURKVULEJI-JZJYNLBNSA-N
XLogP4.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate
CID 6975459
[(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate
CID 139841539
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
[(3,3-diphenylcyclobutylidene)amino] benzoate
CID 11772212
[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate
CID 7393207
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
[(Z)-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
CID 5403700
[(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
CID 7065690
[(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate
CID 7380858
[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 3883785
[(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 6339508
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 4633669

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate?
The IUPAC name of [(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate (CID 134872646) is [(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate?
The canonical SMILES for [(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate is C=CCC1/C(=N\OC(=O)c2ccccc2)CC1(C)CC(C)C.
What is the InChIKey of [(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate?
The InChIKey is UFSKIURKVULEJI-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H25NO2/c1-5-9-16-17(13-19(16,4)12-14(2)3)20-22-18(21)15-10-7-6-8-11-15/h5-8,10-11,14,16H,1,9,12-13H2,2-4H3/b20-17-.
What are the key properties of [(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate?
[(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate has a molecular weight of 299.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[3-methyl-3-(2-methylpropyl)-2-prop-2-enylcyclobutylidene]amino] benzoate is sourced from PubChem (CID 134872646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).